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PUBCHEM-ZINC06483155

 MMsINC code: MMs03759523
Type: Neutral
Formula: C4H9O4PS
SMILES:   S=P(OC)(OC)CC(O)=O
InChI:   InChI=1/C4H9O4PS/c1-7-9(10,8-2)3-4(5)6/h3H2,1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.11775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.152 g/mol  logS: -0.8605  SlogP: 0.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177638  Sterimol/B1: 2.35533  Sterimol/B2: 3.20867  Sterimol/B3: 3.90944
  Sterimol/B4: 5.56401  Sterimol/L: 9.46829 
 
 Surface and Volume Properties
  Accessible surface: 339.406  Positive charged surface: 219.661  Negative charged surface: 119.744  Volume: 148.875
  Hydrophobic surface: 178.824  Hydrophilic surface: 160.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03759524
PUBCHEM-ZINC06483155