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IBS-ZINC04872013

 MMsINC code: MMs01904326
Type: Ionized
Formula: C10H11O4P-2
SMILES:   P(=O)([O-])(Cc1ccccc1)CCC(=O)[O-]
InChI:   InChI=1/C10H13O4P/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=36.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.168 g/mol  logS: -0.98927  SlogP: -0.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474447  Sterimol/B1: 3.31468  Sterimol/B2: 3.48426  Sterimol/B3: 3.55708
  Sterimol/B4: 3.9965  Sterimol/L: 14.914 
 
 Surface and Volume Properties
  Accessible surface: 427.487  Positive charged surface: 202.36  Negative charged surface: 225.127  Volume: 201.25
  Hydrophobic surface: 269.425  Hydrophilic surface: 158.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs01904325
IBS-ZINC04872013