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NCID-ZINC05500728

MMsINC code: MMs02468632

Type: Ionized
Formula: C3H7NO5P-
SMILES:   P(OCC(=O)[O-])(O)(=O)CN
InChI:   InChI=1/C3H8NO5P/c4-2-10(7,8)9-1-3(5)6/h1-2,4H2,(H,5,6)(H,7,8)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-13.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.065 g/mol  logS: 1.08065  SlogP: -3.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108651  Sterimol/B1: 2.32881  Sterimol/B2: 3.03827  Sterimol/B3: 3.54587
  Sterimol/B4: 4.19309  Sterimol/L: 10.7903 
 
 Surface and Volume Properties
  Accessible surface: 307.43  Positive charged surface: 173.185  Negative charged surface: 134.245  Volume: 121.375
  Hydrophobic surface: 101.363  Hydrophilic surface: 206.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs02468631
NCID-ZINC05500728