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PUBCHEM-ZINC05479803

 MMsINC code: MMs03281218
Type: Ionized
Formula: C6H10N2O5P-
SMILES:   P(O)(O)(=O)CN(CCC#N)CC(=O)[O-]
InChI:   InChI=1/C6H11N2O5P/c7-2-1-3-8(4-6(9)10)5-14(11,12)13/h1,3-5H2,(H,9,10)(H2,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.129 g/mol  logS: 0.96001  SlogP: -2.98302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15111  Sterimol/B1: 2.66096  Sterimol/B2: 3.41452  Sterimol/B3: 4.2342
  Sterimol/B4: 5.44034  Sterimol/L: 11.275 
 
 Surface and Volume Properties
  Accessible surface: 377.858  Positive charged surface: 204.337  Negative charged surface: 173.521  Volume: 176
  Hydrophobic surface: 117.565  Hydrophilic surface: 260.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03281217
PUBCHEM-ZINC05479803