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NCID-ZINC04416595

 MMsINC code: MMs02386365
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC(CC(=C1)C)C(C)C
InChI:   InChI=1/C10H16O/c1-7(2)9-4-8(3)5-10(11)6-9/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.73167  SlogP: 2.5678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100753  Sterimol/B1: 2.75897  Sterimol/B2: 2.76453  Sterimol/B3: 3.01438
  Sterimol/B4: 6.07949  Sterimol/L: 10.9406 
 
 Surface and Volume Properties
  Accessible surface: 360.195  Positive charged surface: 234.977  Negative charged surface: 125.218  Volume: 173.625
  Hydrophobic surface: 272.099  Hydrophilic surface: 88.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.