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NCID-ZINC01865661

 MMsINC code: MMs02375011
Type: Ionized
Formula: C8H12NO8P-2
SMILES:   P(OCC)(O)(=O)CC(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H14NO8P/c1-2-17-18(15,16)4-6(10)9-5(8(13)14)3-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-31.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.157 g/mol  logS: -0.16048  SlogP: -4.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121966  Sterimol/B1: 2.74001  Sterimol/B2: 3.38626  Sterimol/B3: 4.5673
  Sterimol/B4: 5.12363  Sterimol/L: 13.8528 
 
 Surface and Volume Properties
  Accessible surface: 453.703  Positive charged surface: 232.661  Negative charged surface: 221.042  Volume: 216.625
  Hydrophobic surface: 188.791  Hydrophilic surface: 264.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02375010
NCID-ZINC01865661