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PUBCHEM-ZINC02033790

MMsINC code: MMs02860194

Type: Neutral
Formula: C9H18O2
SMILES:   O1C(C)C(O)CC1(CC)CC
InChI:   InChI=1/C9H18O2/c1-4-9(5-2)6-8(10)7(3)11-9/h7-8,10H,4-6H2,1-3H3/t7-,8+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.26642  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355305  Sterimol/B1: 2.32241  Sterimol/B2: 3.00736  Sterimol/B3: 4.39795
  Sterimol/B4: 6.35073  Sterimol/L: 9.46515 
 
 Surface and Volume Properties
  Accessible surface: 362.605  Positive charged surface: 258.106  Negative charged surface: 104.499  Volume: 175.125
  Hydrophobic surface: 247.164  Hydrophilic surface: 115.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.