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PUBCHEM-ZINC05480502

 MMsINC code: MMs03281417
Type: Neutral
Formula: C12H18O
SMILES:   O=CCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H18O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2/t9-,10+,11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -4.16308  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.451379  Sterimol/B1: 2.58702  Sterimol/B2: 3.23206  Sterimol/B3: 4.61227
  Sterimol/B4: 4.92435  Sterimol/L: 10.1394 
 
 Surface and Volume Properties
  Accessible surface: 356.097  Positive charged surface: 272.665  Negative charged surface: 83.4326  Volume: 187.5
  Hydrophobic surface: 300.552  Hydrophilic surface: 55.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.