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IBS-ZINC00501111

 MMsINC code: MMs01741270
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)c1ncc(cc1)C1CCCCC1
InChI:   InChI=1/C12H15NO2/c14-12(15)11-7-6-10(8-13-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.88359  SlogP: 2.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109408  Sterimol/B1: 2.48506  Sterimol/B2: 3.62249  Sterimol/B3: 3.62712
  Sterimol/B4: 4.79212  Sterimol/L: 13.6643 
 
 Surface and Volume Properties
  Accessible surface: 410.008  Positive charged surface: 286.218  Negative charged surface: 123.79  Volume: 205.5
  Hydrophobic surface: 292.592  Hydrophilic surface: 117.416
 
 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


MMs01741271
IBS-ZINC00501111