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PUBCHEM-ZINC03841505

MMsINC code: MMs03077753

Type: Neutral
Formula: C14H18N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)=O)CO)C
InChI:   InChI=1/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -1.90091  SlogP: 0.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434562  Sterimol/B1: 2.05657  Sterimol/B2: 3.32569  Sterimol/B3: 3.37216
  Sterimol/B4: 6.62748  Sterimol/L: 18.622 
 
 Surface and Volume Properties
  Accessible surface: 576.679  Positive charged surface: 363.949  Negative charged surface: 212.73  Volume: 283.25
  Hydrophobic surface: 328.986  Hydrophilic surface: 247.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03077754
PUBCHEM-ZINC03841505