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ACROSORGANICS-ZINC00035881

 MMsINC code: MMs00002895
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C14H13NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.03163  SlogP: 2.81174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514192  Sterimol/B1: 2.93333  Sterimol/B2: 3.01452  Sterimol/B3: 4.56433
  Sterimol/B4: 5.41667  Sterimol/L: 12.1572 
 
 Surface and Volume Properties
  Accessible surface: 424.167  Positive charged surface: 256.84  Negative charged surface: 161.792  Volume: 218.25
  Hydrophobic surface: 328.131  Hydrophilic surface: 96.036
 
 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


MMs00002896
ACROSORGANICS-ZINC00035881