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NCID-ZINC01701815

 MMsINC code: MMs02331267
Type: Neutral
Formula: C9H14O7
SMILES:   O(C(=O)C(O)(CC(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.204 g/mol  logS: -0.37635  SlogP: -0.9833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0857532  Sterimol/B1: 2.97682  Sterimol/B2: 3.22756  Sterimol/B3: 3.49266
  Sterimol/B4: 5.67231  Sterimol/L: 14.4867 
 
 Surface and Volume Properties
  Accessible surface: 446.114  Positive charged surface: 360.829  Negative charged surface: 85.2853  Volume: 205.375
  Hydrophobic surface: 335.188  Hydrophilic surface: 110.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.