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CHEMDIV-ZINC00035543

 MMsINC code: MMs00829464
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C18H15NO2/c1-2-12-7-9-13(10-8-12)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.32714  SlogP: 4.16237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170004  Sterimol/B1: 2.03356  Sterimol/B2: 3.44081  Sterimol/B3: 4.64841
  Sterimol/B4: 6.07129  Sterimol/L: 16.2478 
 
 Surface and Volume Properties
  Accessible surface: 518.057  Positive charged surface: 286.629  Negative charged surface: 221.071  Volume: 272.125
  Hydrophobic surface: 387.507  Hydrophilic surface: 130.55
 
 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


MMs00829465
CHEMDIV-ZINC00035543