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PUBCHEM-ZINC06266432

 MMsINC code: MMs03647743
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1ccc(cc1)Cn1c2c(cc1C)cccc2
InChI:   InChI=1/C17H15NO2/c1-12-10-15-4-2-3-5-16(15)18(12)11-13-6-8-14(9-7-13)17(19)20/h2-10H,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -3.61948  SlogP: 3.96262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12728  Sterimol/B1: 2.30164  Sterimol/B2: 3.49798  Sterimol/B3: 3.89551
  Sterimol/B4: 8.06302  Sterimol/L: 13.9946 
 
 Surface and Volume Properties
  Accessible surface: 489.459  Positive charged surface: 266.863  Negative charged surface: 217.032  Volume: 263.5
  Hydrophobic surface: 379.577  Hydrophilic surface: 109.882
 
 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


MMs03647744
PUBCHEM-ZINC06266432