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ASINEX-ZINC00362993

 MMsINC code: MMs00124500
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)c1ccc(cc1)-c1ncc(cc1)CC
InChI:   InChI=1/C14H13NO2/c1-2-10-3-8-13(15-9-10)11-4-6-12(7-5-11)14(16)17/h3-9H,2H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.16701  SlogP: 3.00917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207592  Sterimol/B1: 2.02716  Sterimol/B2: 3.43253  Sterimol/B3: 3.66752
  Sterimol/B4: 3.75991  Sterimol/L: 16.0892 
 
 Surface and Volume Properties
  Accessible surface: 462.025  Positive charged surface: 270.76  Negative charged surface: 184.777  Volume: 224.25
  Hydrophobic surface: 327.29  Hydrophilic surface: 134.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00124501
ASINEX-ZINC00362993