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ACROSORGANICS-ZINC02168535

 MMsINC code: MMs00013084
Type: Neutral
Formula: C5H12IO3P
SMILES:   ICP(OCC)(OCC)=O
InChI:   InChI=1/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.026 g/mol  logS: -1.77957  SlogP: 1.5748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178924  Sterimol/B1: 2.50611  Sterimol/B2: 4.17331  Sterimol/B3: 4.21183
  Sterimol/B4: 6.616  Sterimol/L: 10.4866 
 
 Surface and Volume Properties
  Accessible surface: 399.851  Positive charged surface: 227.641  Negative charged surface: 172.211  Volume: 177.625
  Hydrophobic surface: 318.048  Hydrophilic surface: 81.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.