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NCID-ZINC02584565

 MMsINC code: MMs02380372
Type: Neutral
Formula: C8H12O
SMILES:   O=CC1C2CC(C1)CC2
InChI:   InChI=1/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.89079  SlogP: 1.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.564544  Sterimol/B1: 2.46258  Sterimol/B2: 2.71555  Sterimol/B3: 4.55107
  Sterimol/B4: 4.63706  Sterimol/L: 8.67445 
 
 Surface and Volume Properties
  Accessible surface: 297.947  Positive charged surface: 212.202  Negative charged surface: 85.7452  Volume: 133.375
  Hydrophobic surface: 242.051  Hydrophilic surface: 55.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.