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ACROSORGANICS-ZINC03860775

 MMsINC code: MMs00015543
Type: Neutral
Formula: C10H10O
SMILES:   O=C1CCCc2c1cccc2
InChI:   InChI=1/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.189 g/mol  logS: -2.2708  SlogP: 2.20557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659065  Sterimol/B1: 2.86581  Sterimol/B2: 2.98787  Sterimol/B3: 3.22281
  Sterimol/B4: 5.16661  Sterimol/L: 9.7641 
 
 Surface and Volume Properties
  Accessible surface: 329.801  Positive charged surface: 197.127  Negative charged surface: 132.674  Volume: 151.75
  Hydrophobic surface: 290.804  Hydrophilic surface: 38.997
 
 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.