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IBS-ZINC02294381

 MMsINC code: MMs01825849
Type: Neutral
Formula: C12H19O5P
SMILES:   P(OCC)(OCC)(=O)C(CC(=O)C)c1occc1
InChI:   InChI=1/C12H19O5P/c1-4-16-18(14,17-5-2)12(9-10(3)13)11-7-6-8-15-11/h6-8,12H,4-5,9H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.0059  SlogP: 2.5912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101494  Sterimol/B1: 2.27902  Sterimol/B2: 3.19654  Sterimol/B3: 3.91265
  Sterimol/B4: 8.50772  Sterimol/L: 12.353 
 
 Surface and Volume Properties
  Accessible surface: 526.934  Positive charged surface: 340.887  Negative charged surface: 186.047  Volume: 258.125
  Hydrophobic surface: 427.253  Hydrophilic surface: 99.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.