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IBS-ZINC01735463

 MMsINC code: MMs01771908
Type: Neutral
Formula: C11H12O2
SMILES:   o1cccc1\C=C/1\CCCCC\1=O
InChI:   InChI=1/C11H12O2/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2/b9-8-

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Potential Energy
Epot(MMFF94)=51.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.58644  SlogP: 2.8061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0717844  Sterimol/B1: 2.79296  Sterimol/B2: 3.12832  Sterimol/B3: 3.86729
  Sterimol/B4: 3.98629  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 375.654  Positive charged surface: 239.871  Negative charged surface: 135.784  Volume: 177.25
  Hydrophobic surface: 348.404  Hydrophilic surface: 27.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.