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PHARMEK-ZINC01901190

 MMsINC code: MMs02624201
Type: Neutral
Formula: C6H12O6P2
SMILES:   P(OC)(OC)(=O)C#CP(OC)(OC)=O
InChI:   InChI=1/C6H12O6P2/c1-9-13(7,10-2)5-6-14(8,11-3)12-4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.104 g/mol  logS: -0.67238  SlogP: -0.263792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684697  Sterimol/B1: 2.43541  Sterimol/B2: 2.61686  Sterimol/B3: 4.57119
  Sterimol/B4: 5.41507  Sterimol/L: 12.9176 
 
 Surface and Volume Properties
  Accessible surface: 456.676  Positive charged surface: 315.601  Negative charged surface: 141.075  Volume: 202.5
  Hydrophobic surface: 309.459  Hydrophilic surface: 147.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.