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PUBCHEM-ZINC04096111

MMsINC code: MMs03089738

Type: Neutral
Formula: C10H16O2
SMILES:   OC1C2CC(=O)C(C1)(C)C2(C)C
InChI:   InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.36751  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.754789  Sterimol/B1: 2.18981  Sterimol/B2: 2.88316  Sterimol/B3: 5.19135
  Sterimol/B4: 5.80604  Sterimol/L: 8.64201 
 
 Surface and Volume Properties
  Accessible surface: 342.482  Positive charged surface: 230.257  Negative charged surface: 112.225  Volume: 175.75
  Hydrophobic surface: 214.697  Hydrophilic surface: 127.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.