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NCID-ZINC01863472

 MMsINC code: MMs02374548
Type: Neutral
Formula: C6H13O4P
SMILES:   P(OC)(OC)(=O)C(O)\C=C\C
InChI:   InChI=1/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-7H,1-3H3/b5-4+/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.14 g/mol  logS: -0.1162  SlogP: 0.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118909  Sterimol/B1: 2.90692  Sterimol/B2: 3.88545  Sterimol/B3: 3.9237
  Sterimol/B4: 4.29093  Sterimol/L: 11.8212 
 
 Surface and Volume Properties
  Accessible surface: 381.421  Positive charged surface: 282.931  Negative charged surface: 98.4902  Volume: 165.875
  Hydrophobic surface: 282.671  Hydrophilic surface: 98.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.