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AURORAFEINCHEMIE-ZINC02391303

 MMsINC code: MMs00452924
Type: Neutral
Formula: C8H17O3P
SMILES:   P(=O)(CCC(OC)=O)(CC)CC
InChI:   InChI=1/C8H17O3P/c1-4-12(10,5-2)7-6-8(9)11-3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.01003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.195 g/mol  logS: -0.04677  SlogP: 0.8822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898129  Sterimol/B1: 2.39225  Sterimol/B2: 2.54014  Sterimol/B3: 4.20722
  Sterimol/B4: 5.73344  Sterimol/L: 13.6593 
 
 Surface and Volume Properties
  Accessible surface: 413.57  Positive charged surface: 292.878  Negative charged surface: 120.692  Volume: 192.75
  Hydrophobic surface: 301.211  Hydrophilic surface: 112.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.