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NCID-ZINC04429850

 MMsINC code: MMs02387797
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)=35.0686 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: 0.27321  Sterimol/B1: 3.24285  Sterimol/B2: 3.36943  Sterimol/B3: 3.73769
  Sterimol/B4: 3.84613  Sterimol/L: 10.1672 
 
 Surface and Volume Properties
  Accessible surface: 329.688  Positive charged surface: 236.151  Negative charged surface: 93.5367  Volume: 153.75
  Hydrophobic surface: 301.391  Hydrophilic surface: 28.297
 
 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.