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AURORAFEINCHEMIE-ZINC02077807

 MMsINC code: MMs00449357
Type: Neutral
Formula: C8H15NO6
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)CO
InChI:   InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.209 g/mol  logS: 1.00714  SlogP: -3.235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11072  Sterimol/B1: 2.2518  Sterimol/B2: 3.27394  Sterimol/B3: 3.39453
  Sterimol/B4: 6.78497  Sterimol/L: 12.119 
 
 Surface and Volume Properties
  Accessible surface: 408.565  Positive charged surface: 272.065  Negative charged surface: 136.5  Volume: 193.75
  Hydrophobic surface: 184.218  Hydrophilic surface: 224.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.