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NCID-ZINC04748356

 MMsINC code: MMs02400316
Type: Neutral
Formula: C10H16O
SMILES:   O=C(CC1C2CC(C1)CC2)C
InChI:   InChI=1/C10H16O/c1-7(11)4-10-6-8-2-3-9(10)5-8/h8-10H,2-6H2,1H3/t8-,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -3.02562  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217278  Sterimol/B1: 3.22825  Sterimol/B2: 3.51303  Sterimol/B3: 3.94457
  Sterimol/B4: 3.98082  Sterimol/L: 10.7931 
 
 Surface and Volume Properties
  Accessible surface: 349.706  Positive charged surface: 258.987  Negative charged surface: 90.7192  Volume: 169.5
  Hydrophobic surface: 320.406  Hydrophilic surface: 29.3
 
 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.