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PUBCHEM-ZINC05736123

 MMsINC code: MMs03366018
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2CC(C(C2)C1C)(C)C
InChI:   InChI=1/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.08527  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421366  Sterimol/B1: 2.8876  Sterimol/B2: 3.24202  Sterimol/B3: 3.87261
  Sterimol/B4: 5.25172  Sterimol/L: 9.27951 
 
 Surface and Volume Properties
  Accessible surface: 337.755  Positive charged surface: 227.398  Negative charged surface: 110.357  Volume: 167
  Hydrophobic surface: 247.291  Hydrophilic surface: 90.464
 
 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.