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PUBCHEM-ZINC05442586

 MMsINC code: MMs03270224
Type: Neutral
Formula: C14H24O
SMILES:   O=C1CC2CC(CCC2(CC1)C)C(C)C
InChI:   InChI=1/C14H24O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h10-12H,4-9H2,1-3H3/t11-,12+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.77305  SlogP: 3.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195406  Sterimol/B1: 3.12115  Sterimol/B2: 3.21601  Sterimol/B3: 4.155
  Sterimol/B4: 5.80045  Sterimol/L: 11.3652 
 
 Surface and Volume Properties
  Accessible surface: 418.377  Positive charged surface: 294.521  Negative charged surface: 123.856  Volume: 232.375
  Hydrophobic surface: 321.812  Hydrophilic surface: 96.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.