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PUBCHEM-ZINC01529865

 MMsINC code: MMs02813112
Type: Ionized
Formula: C7H11NO8P-
SMILES:   P(OC(=O)CCC(NC(=O)C)C(=O)[O-])(O)(O)=O
InChI:   InChI=1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-73.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.138 g/mol  logS: 0.03898  SlogP: -3.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071348  Sterimol/B1: 2.30755  Sterimol/B2: 3.37633  Sterimol/B3: 3.43651
  Sterimol/B4: 7.62929  Sterimol/L: 12.6526 
 
 Surface and Volume Properties
  Accessible surface: 462.405  Positive charged surface: 230.616  Negative charged surface: 231.789  Volume: 203.75
  Hydrophobic surface: 148.649  Hydrophilic surface: 313.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs02813111
PUBCHEM-ZINC01529865