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ASINEX-ZINC00532366

 MMsINC code: MMs00138324
Type: Neutral
Formula: C15H13NO2
SMILES:   OC(=O)c1cc(N2Cc3c(C2)cccc3)ccc1
InChI:   InChI=1/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.17199  SlogP: 3.4378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204022  Sterimol/B1: 2.097  Sterimol/B2: 3.23269  Sterimol/B3: 4.35238
  Sterimol/B4: 4.51692  Sterimol/L: 14.5956 
 
 Surface and Volume Properties
  Accessible surface: 447.574  Positive charged surface: 264.805  Negative charged surface: 182.769  Volume: 231.75
  Hydrophobic surface: 337.256  Hydrophilic surface: 110.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00138325
ASINEX-ZINC00532366