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ALFAAESAR-ZINC02539269

 MMsINC code: MMs00023476
Type: Neutral
Formula: C8H16NO3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)CC#N
InChI:   InChI=1/C8H16NO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.33393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.194 g/mol  logS: -1.29759  SlogP: 1.48288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183144  Sterimol/B1: 1.969  Sterimol/B2: 3.45023  Sterimol/B3: 4.40952
  Sterimol/B4: 7.23728  Sterimol/L: 11.5387 
 
 Surface and Volume Properties
  Accessible surface: 434.251  Positive charged surface: 278.394  Negative charged surface: 155.857  Volume: 201.25
  Hydrophobic surface: 257.128  Hydrophilic surface: 177.123
 
 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.