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PUBCHEM-ZINC05819412

 MMsINC code: MMs03398501
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)C(C)C)CC\C=C\CCC
InChI:   InChI=1/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

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Potential Energy
Epot(MMFF94)=13.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.46205  SlogP: 2.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580596  Sterimol/B1: 2.42783  Sterimol/B2: 3.06235  Sterimol/B3: 3.75376
  Sterimol/B4: 4.47904  Sterimol/L: 15.9806 
 
 Surface and Volume Properties
  Accessible surface: 469.705  Positive charged surface: 346.007  Negative charged surface: 123.698  Volume: 211.125
  Hydrophobic surface: 355.559  Hydrophilic surface: 114.146
 
 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.