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PUBCHEM-ZINC06031105

 MMsINC code: MMs03503634
Type: Neutral
Formula: C10H20O2
SMILES:   OC1C(O)C(CCC1C(C)C)C
InChI:   InChI=1/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3/t7-,8+,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.57536  SlogP: 1.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209132  Sterimol/B1: 3.18383  Sterimol/B2: 3.34357  Sterimol/B3: 3.69199
  Sterimol/B4: 5.12033  Sterimol/L: 11.1461 
 
 Surface and Volume Properties
  Accessible surface: 378.606  Positive charged surface: 288.443  Negative charged surface: 90.1626  Volume: 189.125
  Hydrophobic surface: 246.826  Hydrophilic surface: 131.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.