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NCID-ZINC01565222

 MMsINC code: MMs02226815
Type: Neutral
Formula: C4H11O3P
SMILES:   P(OCC)(O)(=O)CC
InChI:   InChI=1/C4H11O3P/c1-3-7-8(5,6)4-2/h3-4H2,1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.103 g/mol  logS: 0.07938  SlogP: 0.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103134  Sterimol/B1: 2.70568  Sterimol/B2: 2.70605  Sterimol/B3: 3.81295
  Sterimol/B4: 4.12968  Sterimol/L: 11.2183 
 
 Surface and Volume Properties
  Accessible surface: 331.016  Positive charged surface: 221.919  Negative charged surface: 109.097  Volume: 126.5
  Hydrophobic surface: 202.476  Hydrophilic surface: 128.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.