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PUBCHEM-ZINC06025640

 MMsINC code: MMs03500653
Type: Neutral
Formula: C26H21NO4
SMILES:   Oc1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C26H21NO4/c28-21-13-7-12-20(16-21)24-23(22(29)15-14-18-8-3-1-4-9-18)25(30)26(31)27(24)17-19-10-5-2-6-11-19/h1-16,23-24,28H,17H2/b15-14+/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -5.67271  SlogP: 4.3054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139071  Sterimol/B1: 2.42216  Sterimol/B2: 3.42502  Sterimol/B3: 6.07583
  Sterimol/B4: 10.9943  Sterimol/L: 16.6919 
 
 Surface and Volume Properties
  Accessible surface: 698.065  Positive charged surface: 356.227  Negative charged surface: 341.838  Volume: 397.75
  Hydrophobic surface: 549.385  Hydrophilic surface: 148.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03500655
PUBCHEM-ZINC06025640


MMs03500654
PUBCHEM-ZINC06025640