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PUBCHEM-ZINC04096389

 MMsINC code: MMs03089904
Type: Ionized
Formula: C7H13O9P-2
SMILES:   P(OCC(O)C(O)C(O)C(O)C(=O)C)(=O)([O-])[O-]
InChI:   InChI=1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-0.566357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.146 g/mol  logS: 1.15283  SlogP: -5.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05661  Sterimol/B1: 2.11703  Sterimol/B2: 2.9472  Sterimol/B3: 3.23917
  Sterimol/B4: 5.45463  Sterimol/L: 14.014 
 
 Surface and Volume Properties
  Accessible surface: 420.874  Positive charged surface: 209.145  Negative charged surface: 211.729  Volume: 199.25
  Hydrophobic surface: 164.71  Hydrophilic surface: 256.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03089903
PUBCHEM-ZINC04096389