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NCID-ZINC01602866

 MMsINC code: MMs02255622
Type: Neutral
Formula: C8H17O4P
SMILES:   P(OCC(C)=C)(OCC)(OCC)=O
InChI:   InChI=1/C8H17O4P/c1-5-10-13(9,11-6-2)12-7-8(3)4/h3,5-7H2,1-2,4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.24903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -1.03354  SlogP: 1.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108472  Sterimol/B1: 2.01927  Sterimol/B2: 3.08472  Sterimol/B3: 4.30801
  Sterimol/B4: 7.92869  Sterimol/L: 13.1648 
 
 Surface and Volume Properties
  Accessible surface: 461.375  Positive charged surface: 306.505  Negative charged surface: 154.87  Volume: 202.75
  Hydrophobic surface: 319.612  Hydrophilic surface: 141.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.