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PUBCHEM-ZINC02010969

 MMsINC code: MMs02849116
Type: Ionized
Formula: C8H17O4P-2
SMILES:   P(OCC(CCCC)CC)(=O)([O-])[O-]
InChI:   InChI=1/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)/p-2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.65742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -2.11025  SlogP: -0.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687936  Sterimol/B1: 2.83853  Sterimol/B2: 3.24384  Sterimol/B3: 4.50707
  Sterimol/B4: 4.76355  Sterimol/L: 13.9938 
 
 Surface and Volume Properties
  Accessible surface: 428.126  Positive charged surface: 257.79  Negative charged surface: 170.337  Volume: 197.375
  Hydrophobic surface: 263.331  Hydrophilic surface: 164.795
 
 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:


MMs02849115
PUBCHEM-ZINC02010969