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PUBCHEM-ZINC05456452

 MMsINC code: MMs03274909
Type: Neutral
Formula: C10H16O2
SMILES:   OC1CC2CC(=O)C1(C)C2(C)C
InChI:   InChI=1/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1047 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: 0.790589  Sterimol/B1: 3.4376  Sterimol/B2: 3.47559  Sterimol/B3: 4.73979
  Sterimol/B4: 5.15507  Sterimol/L: 8.6027 
 
 Surface and Volume Properties
  Accessible surface: 344.49  Positive charged surface: 233.351  Negative charged surface: 111.139  Volume: 173
  Hydrophobic surface: 222.255  Hydrophilic surface: 122.235
 
 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.