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PUBCHEM-ZINC05358358

 MMsINC code: MMs03247762
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)CCCC\C=C\C(C)C)C
InChI:   InChI=1/C11H20O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.27696  SlogP: 2.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376521  Sterimol/B1: 2.214  Sterimol/B2: 2.57006  Sterimol/B3: 3.46081
  Sterimol/B4: 4.97781  Sterimol/L: 16.7291 
 
 Surface and Volume Properties
  Accessible surface: 469.216  Positive charged surface: 366.25  Negative charged surface: 102.966  Volume: 210.875
  Hydrophobic surface: 372.62  Hydrophilic surface: 96.596
 
 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.