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PUBCHEM-ZINC05309310

 MMsINC code: MMs03236633
Type: Neutral
Formula: C10H16O3
SMILES:   O(C(=O)CC\C=C\C=O)CCCC
InChI:   InChI=1/C10H16O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h4,6,8H,2-3,5,7,9H2,1H3/b6-4+

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Potential Energy
Epot(MMFF94)=9.07223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.34512  SlogP: 1.865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307186  Sterimol/B1: 2.30713  Sterimol/B2: 2.72404  Sterimol/B3: 3.09343
  Sterimol/B4: 3.84241  Sterimol/L: 17.0986 
 
 Surface and Volume Properties
  Accessible surface: 448.12  Positive charged surface: 311.617  Negative charged surface: 136.502  Volume: 197.375
  Hydrophobic surface: 306.116  Hydrophilic surface: 142.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.