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PUBCHEM-ZINC06621296

 MMsINC code: MMs03824660
Type: Neutral
Formula: C26H23NO4
SMILES:   O(CC)c1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C26H23NO4/c1-2-31-21-15-9-14-20(16-21)23-22(24(28)19-12-7-4-8-13-19)25(29)26(30)27(23)17-18-10-5-3-6-11-18/h3-16,22-23H,2,17H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.90643  SlogP: 4.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253447  Sterimol/B1: 3.00276  Sterimol/B2: 3.4239  Sterimol/B3: 6.59677
  Sterimol/B4: 10.7048  Sterimol/L: 16.2562 
 
 Surface and Volume Properties
  Accessible surface: 699.796  Positive charged surface: 387.293  Negative charged surface: 312.503  Volume: 402.875
  Hydrophobic surface: 576.263  Hydrophilic surface: 123.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03824663
PUBCHEM-ZINC06621296


MMs03824662
PUBCHEM-ZINC06621296


MMs03824664
PUBCHEM-ZINC06621296


MMs03824661
PUBCHEM-ZINC06621296