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PUBCHEM-ZINC06161312

 MMsINC code: MMs03572612
Type: Neutral
Formula: C26H21NO4
SMILES:   Oc1ccc(cc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C26H21NO4/c28-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)27(24)17-19-9-5-2-6-10-19/h1-16,23-24,28H,17H2/b16-11+/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.43 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: 0.15269  Sterimol/B1: 2.81806  Sterimol/B2: 3.18265  Sterimol/B3: 6.98848
  Sterimol/B4: 7.3277  Sterimol/L: 18.0842 
 
 Surface and Volume Properties
  Accessible surface: 663.001  Positive charged surface: 362.602  Negative charged surface: 300.398  Volume: 397.625
  Hydrophobic surface: 512.89  Hydrophilic surface: 150.111
 
 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


MMs03572613
PUBCHEM-ZINC06161312


MMs03572614
PUBCHEM-ZINC06161312