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OTAVA-ZINC02889526

 MMsINC code: MMs02581349
Type: Neutral
Formula: C18H15ClN2O2
SMILES:   Clc1ccc2c(ncc(C(O)=O)c2Nc2ccc(cc2)C)c1C
InChI:   InChI=1/C18H15ClN2O2/c1-10-3-5-12(6-4-10)21-17-13-7-8-15(19)11(2)16(13)20-9-14(17)18(22)23/h3-9H,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.783 g/mol  logS: -4.93182  SlogP: 4.94684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136442  Sterimol/B1: 2.52093  Sterimol/B2: 4.14593  Sterimol/B3: 5.35371
  Sterimol/B4: 7.67314  Sterimol/L: 14.759 
 
 Surface and Volume Properties
  Accessible surface: 542.495  Positive charged surface: 311.06  Negative charged surface: 229.224  Volume: 298.75
  Hydrophobic surface: 432.395  Hydrophilic surface: 110.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02581350
OTAVA-ZINC02889526