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NCID-ZINC02522203

 MMsINC code: MMs02380238
Type: Neutral
Formula: C9H14O
SMILES:   O=C(C)C1C2CC(C1)CC2
InChI:   InChI=1/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3/t7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.19695  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334411  Sterimol/B1: 3.46644  Sterimol/B2: 3.48367  Sterimol/B3: 3.65262
  Sterimol/B4: 3.88549  Sterimol/L: 9.36428 
 
 Surface and Volume Properties
  Accessible surface: 325.612  Positive charged surface: 233.802  Negative charged surface: 91.8107  Volume: 151.75
  Hydrophobic surface: 301.478  Hydrophilic surface: 24.134
 
 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.