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AURORAFEINCHEMIE-ZINC02391276

 MMsINC code: MMs00452906
Type: Neutral
Formula: C7H15O2P
SMILES:   P(OCCCC)(=O)(C=C)C
InChI:   InChI=1/C7H15O2P/c1-4-6-7-9-10(3,8)5-2/h5H,2,4,6-7H2,1,3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=12.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.169 g/mol  logS: -0.664  SlogP: 1.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071761  Sterimol/B1: 2.5564  Sterimol/B2: 3.28376  Sterimol/B3: 4.23756
  Sterimol/B4: 4.29703  Sterimol/L: 13.1564 
 
 Surface and Volume Properties
  Accessible surface: 391.268  Positive charged surface: 250.337  Negative charged surface: 140.931  Volume: 169.625
  Hydrophobic surface: 259.439  Hydrophilic surface: 131.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.