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AURORAFEINCHEMIE-ZINC03957500

 MMsINC code: MMs00459004
Type: Neutral
Formula: C11H9NO2
SMILES:   OC1=CC(=O)N2CCc3c2c1ccc3
InChI:   InChI=1/C11H9NO2/c13-9-6-10(14)12-5-4-7-2-1-3-8(9)11(7)12/h1-3,6,13H,4-5H2

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Potential Energy
Epot(MMFF94)=43.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -1.96715  SlogP: 1.48817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317265  Sterimol/B1: 2.38004  Sterimol/B2: 2.38108  Sterimol/B3: 2.5621
  Sterimol/B4: 7.71556  Sterimol/L: 10.0735 
 
 Surface and Volume Properties
  Accessible surface: 361.551  Positive charged surface: 227.17  Negative charged surface: 134.381  Volume: 173.875
  Hydrophobic surface: 271.815  Hydrophilic surface: 89.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.