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PUBCHEM-ZINC01544239

 MMsINC code: MMs02814118
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C(CCCCCC)CC#C
InChI:   InChI=1/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=6.71942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.04674  SlogP: 2.68091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506197  Sterimol/B1: 2.57452  Sterimol/B2: 3.25019  Sterimol/B3: 3.66872
  Sterimol/B4: 3.99067  Sterimol/L: 15.6834 
 
 Surface and Volume Properties
  Accessible surface: 441.738  Positive charged surface: 306.523  Negative charged surface: 135.215  Volume: 206.125
  Hydrophobic surface: 333.132  Hydrophilic surface: 108.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02814119
PUBCHEM-ZINC01544239