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NCID-ZINC01756826

 MMsINC code: MMs02365111
Type: Ionized
Formula: C6H8NO8P-2
SMILES:   P(O)(O)(=O)CC(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-34.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.103 g/mol  logS: 0.51191  SlogP: -5.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102398  Sterimol/B1: 2.85081  Sterimol/B2: 3.48835  Sterimol/B3: 3.75918
  Sterimol/B4: 5.0718  Sterimol/L: 12.4858 
 
 Surface and Volume Properties
  Accessible surface: 402.273  Positive charged surface: 168.502  Negative charged surface: 233.771  Volume: 179.75
  Hydrophobic surface: 80.7349  Hydrophilic surface: 321.5381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02365110
NCID-ZINC01756826