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PUBCHEM-ZINC06031346

 MMsINC code: MMs03503899
Type: Neutral
Formula: C17H28O
SMILES:   O=C1CCC(CC1C)CC1C2CC(CC2)C1(C)C
InChI:   InChI=1/C17H28O/c1-11-8-12(4-7-16(11)18)9-15-13-5-6-14(10-13)17(15,2)3/h11-15H,4-10H2,1-3H3/t11-,12-,13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.90322  SlogP: 4.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189312  Sterimol/B1: 2.68399  Sterimol/B2: 3.62514  Sterimol/B3: 4.60339
  Sterimol/B4: 5.61835  Sterimol/L: 13.176 
 
 Surface and Volume Properties
  Accessible surface: 477.792  Positive charged surface: 347.503  Negative charged surface: 130.289  Volume: 275
  Hydrophobic surface: 390.166  Hydrophilic surface: 87.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.