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CHEMSTAR-ZINC00035862

 MMsINC code: MMs01072271
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H15NO2/c1-11-7-8-13(9-12(11)2)17-10-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.28584  SlogP: 4.21684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00687179  Sterimol/B1: 2.20187  Sterimol/B2: 2.5133  Sterimol/B3: 5.22517
  Sterimol/B4: 5.64613  Sterimol/L: 14.9113 
 
 Surface and Volume Properties
  Accessible surface: 505.561  Positive charged surface: 275.317  Negative charged surface: 220.202  Volume: 272.5
  Hydrophobic surface: 399.08  Hydrophilic surface: 106.481
 
 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


MMs01072272
CHEMSTAR-ZINC00035862