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DSC-ZINC01566125

 MMsINC code: MMs01221666
Type: Neutral
Formula: C7H10N2O3P+
SMILES:   P1(OC(C)=C(O1)C)(=O)n1cc[nH+]c1
InChI:   InChI=1/C7H9N2O3P/c1-6-7(2)12-13(10,11-6)9-4-3-8-5-9/h3-5H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.142 g/mol  logS: -0.5484  SlogP: 0.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178082  Sterimol/B1: 2.12503  Sterimol/B2: 3.57276  Sterimol/B3: 4.7442
  Sterimol/B4: 5.39276  Sterimol/L: 11.2272 
 
 Surface and Volume Properties
  Accessible surface: 382.292  Positive charged surface: 263.776  Negative charged surface: 118.516  Volume: 170
  Hydrophobic surface: 214.645  Hydrophilic surface: 167.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01221667
DSC-ZINC01566125