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NCID-ZINC05607482

 MMsINC code: MMs02480031
Type: Ionized
Formula: C6H11O8P-2
SMILES:   P(OCC(O)C(O)CC(O)C=O)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O8P/c7-2-4(8)1-5(9)6(10)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-4.86909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.12 g/mol  logS: 1.05468  SlogP: -4.5668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923493  Sterimol/B1: 2.71401  Sterimol/B2: 3.32706  Sterimol/B3: 3.53534
  Sterimol/B4: 4.17521  Sterimol/L: 13.2912 
 
 Surface and Volume Properties
  Accessible surface: 399.661  Positive charged surface: 199.336  Negative charged surface: 200.325  Volume: 178.5
  Hydrophobic surface: 118.763  Hydrophilic surface: 280.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02480030
NCID-ZINC05607482