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PUBCHEM-ZINC03876159

 MMsINC code: MMs03083272
Type: Neutral
Formula: C10H16O
SMILES:   O=CC=1C(CCCC=1C)(C)C
InChI:   InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.75591  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280484  Sterimol/B1: 3.44175  Sterimol/B2: 3.46835  Sterimol/B3: 3.78474
  Sterimol/B4: 5.40925  Sterimol/L: 9.38861 
 
 Surface and Volume Properties
  Accessible surface: 342.137  Positive charged surface: 246.294  Negative charged surface: 95.8428  Volume: 170.75
  Hydrophobic surface: 263.816  Hydrophilic surface: 78.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.