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IBS-ZINC02021245

 MMsINC code: MMs01780779
Type: Neutral
Formula: C7H15O4P
SMILES:   P1(OC(CC1(O)C)(C)C)(OC)=O
InChI:   InChI=1/C7H15O4P/c1-6(2)5-7(3,8)12(9,10-4)11-6/h8H,5H2,1-4H3/t7-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.167 g/mol  logS: -0.79704  SlogP: 0.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302008  Sterimol/B1: 2.4554  Sterimol/B2: 2.99964  Sterimol/B3: 4.75865
  Sterimol/B4: 5.48708  Sterimol/L: 10.5428 
 
 Surface and Volume Properties
  Accessible surface: 377.614  Positive charged surface: 271.37  Negative charged surface: 106.244  Volume: 175.125
  Hydrophobic surface: 251.99  Hydrophilic surface: 125.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.