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PUBCHEM-ZINC05360183

 MMsINC code: MMs03248322
Type: Neutral
Formula: C15H26O2
SMILES:   O(C(=O)CC(C)C)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C15H26O2/c1-10(2)8-12(16)17-13-14(3,4)11-6-7-15(13,5)9-11/h10-11,13H,6-9H2,1-5H3/t11-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -3.41446  SlogP: 3.7905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163178  Sterimol/B1: 3.48117  Sterimol/B2: 3.62783  Sterimol/B3: 4.04632
  Sterimol/B4: 5.53418  Sterimol/L: 13.3166 
 
 Surface and Volume Properties
  Accessible surface: 473.138  Positive charged surface: 344.807  Negative charged surface: 128.331  Volume: 263.25
  Hydrophobic surface: 373.389  Hydrophilic surface: 99.749
 
 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.