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PUBCHEM-ZINC03869883

 MMsINC code: MMs03079013
Type: Ionized
Formula: C12H23O4P-2
SMILES:   P(OCCC(CCC\C=C(\CC)/C)C)(=O)([O-])[O-]
InChI:   InChI=1/C12H25O4P/c1-4-11(2)7-5-6-8-12(3)9-10-16-17(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H2,13,14,15)/p-2/b11-7-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=3.63513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.286 g/mol  logS: -3.76234  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601698  Sterimol/B1: 2.30873  Sterimol/B2: 3.10373  Sterimol/B3: 3.51968
  Sterimol/B4: 5.46433  Sterimol/L: 17.4358 
 
 Surface and Volume Properties
  Accessible surface: 542.588  Positive charged surface: 321.273  Negative charged surface: 221.315  Volume: 261.875
  Hydrophobic surface: 352.637  Hydrophilic surface: 189.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03079012
PUBCHEM-ZINC03869883