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PUBCHEM-ZINC01529741

 MMsINC code: MMs02813035
Type: Neutral
Formula: C4H9O5P
SMILES:   P(OC(=O)C(C)C)(O)(O)=O
InChI:   InChI=1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-68.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.085 g/mol  logS: 0.14799  SlogP: -0.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10258  Sterimol/B1: 2.19178  Sterimol/B2: 2.96994  Sterimol/B3: 3.58875
  Sterimol/B4: 4.91551  Sterimol/L: 10.6428 
 
 Surface and Volume Properties
  Accessible surface: 336.677  Positive charged surface: 193.358  Negative charged surface: 143.319  Volume: 133.125
  Hydrophobic surface: 123.168  Hydrophilic surface: 213.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.