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IBS-ZINC00179187

 MMsINC code: MMs01731325
Type: Ionized
Formula: C15H13N2O5-
SMILES:   o1c(ccc1\C=N\NC(OCC)=O)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C15H14N2O5/c1-2-21-15(20)17-16-9-12-6-7-13(22-12)10-4-3-5-11(8-10)14(18)19/h3-9H,2H2,1H3,(H,17,20)(H,18,19)/p-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.278 g/mol  logS: -4.55088  SlogP: 1.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580023  Sterimol/B1: 2.54159  Sterimol/B2: 2.87493  Sterimol/B3: 4.84682
  Sterimol/B4: 8.71802  Sterimol/L: 14.6982 
 
 Surface and Volume Properties
  Accessible surface: 576.9  Positive charged surface: 325.335  Negative charged surface: 251.565  Volume: 272.875
  Hydrophobic surface: 354.68  Hydrophilic surface: 222.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01731324
IBS-ZINC00179187