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AURORAFEINCHEMIE-ZINC03921487

 MMsINC code: MMs00457944
Type: Neutral
Formula: C8H19O4P
SMILES:   P(O)(=O)(C(O)C(C)C)C(O)C(C)C
InChI:   InChI=1/C8H19O4P/c1-5(2)7(9)13(11,12)8(10)6(3)4/h5-10H,1-4H3,(H,11,12)/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.21 g/mol  logS: 0.17048  SlogP: 0.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124857  Sterimol/B1: 2.56673  Sterimol/B2: 3.57518  Sterimol/B3: 3.84578
  Sterimol/B4: 4.24581  Sterimol/L: 12.6359 
 
 Surface and Volume Properties
  Accessible surface: 399.663  Positive charged surface: 271.17  Negative charged surface: 128.492  Volume: 201.875
  Hydrophobic surface: 221.427  Hydrophilic surface: 178.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00457945
AURORAFEINCHEMIE-ZINC03921487