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PUBCHEM-ZINC05820000

 MMsINC code: MMs03399041
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])\C=C\C=C\CCCCC
InChI:   InChI=1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/p-1/b7-6+,9-8+

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Potential Energy
Epot(MMFF94)=-0.401933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -3.86706  SlogP: 1.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459099  Sterimol/B1: 2.80138  Sterimol/B2: 2.83904  Sterimol/B3: 3.40688
  Sterimol/B4: 3.86671  Sterimol/L: 15.9252 
 
 Surface and Volume Properties
  Accessible surface: 432.147  Positive charged surface: 266.996  Negative charged surface: 165.152  Volume: 185.625
  Hydrophobic surface: 285.707  Hydrophilic surface: 146.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03399040
PUBCHEM-ZINC05820000