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IBS-ZINC01827766

 MMsINC code: MMs01777765
Type: Ionized
Formula: C7H9O6P-2
SMILES:   P(=O)([O-])(CCC(=O)[O-])C1CC(OC1)=O
InChI:   InChI=1/C7H11O6P/c8-6(9)1-2-14(11,12)5-3-7(10)13-4-5/h5H,1-4H2,(H,8,9)(H,11,12)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.91441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.117 g/mol  logS: 0.3397  SlogP: -2.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976935  Sterimol/B1: 3.17594  Sterimol/B2: 3.32643  Sterimol/B3: 3.83929
  Sterimol/B4: 4.33557  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 379.366  Positive charged surface: 182.236  Negative charged surface: 197.13  Volume: 170.75
  Hydrophobic surface: 145.84  Hydrophilic surface: 233.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs01777764
IBS-ZINC01827766