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PHARMEK-ZINC01877082

 MMsINC code: MMs02623779
Type: Neutral
Formula: C12H21O5P
SMILES:   P(OCC)(OCC)(=O)Cc1oc(cc1)COCC
InChI:   InChI=1/C12H21O5P/c1-4-14-9-11-7-8-12(17-11)10-18(13,15-5-2)16-6-3/h7-8H,4-6,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.269 g/mol  logS: -2.3816  SlogP: 3.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624605  Sterimol/B1: 2.48029  Sterimol/B2: 4.28125  Sterimol/B3: 5.0038
  Sterimol/B4: 5.69774  Sterimol/L: 17.602 
 
 Surface and Volume Properties
  Accessible surface: 568.705  Positive charged surface: 410.098  Negative charged surface: 158.607  Volume: 266.75
  Hydrophobic surface: 445.942  Hydrophilic surface: 122.763
 
 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.