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NCID-ZINC05889619

 MMsINC code: MMs02510428
Type: Neutral
Formula: C12H22O2
SMILES:   OC1(CCC(C(CCCO)=C)C1C)C
InChI:   InChI=1/C12H22O2/c1-9(5-4-8-13)11-6-7-12(3,14)10(11)2/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -1.44148  SlogP: 2.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127648  Sterimol/B1: 2.04719  Sterimol/B2: 2.91384  Sterimol/B3: 4.16956
  Sterimol/B4: 5.7248  Sterimol/L: 13.4784 
 
 Surface and Volume Properties
  Accessible surface: 425.312  Positive charged surface: 316.468  Negative charged surface: 108.844  Volume: 217.75
  Hydrophobic surface: 281.333  Hydrophilic surface: 143.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.