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NCID-ZINC01604025

 MMsINC code: MMs02256557
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1ccc2c([nH]c3CCCCc23)c1C
InChI:   InChI=1/C14H15NO2/c1-8-9(14(16)17)6-7-11-10-4-2-3-5-12(10)15-13(8)11/h6-7,15H,2-5H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.89346  SlogP: 3.05326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296837  Sterimol/B1: 2.20365  Sterimol/B2: 2.9057  Sterimol/B3: 2.99204
  Sterimol/B4: 6.37683  Sterimol/L: 13.8008 
 
 Surface and Volume Properties
  Accessible surface: 432.439  Positive charged surface: 302.804  Negative charged surface: 124.229  Volume: 223.5
  Hydrophobic surface: 326.235  Hydrophilic surface: 106.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02256558
NCID-ZINC01604025