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ASINEX-ZINC04535647

 MMsINC code: MMs00349316
Type: Tautomer
Formula: C17H22N2O5
SMILES:   O(C)c1ccccc1C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H22N2O5/c1-11(21)14-15(12-5-3-4-6-13(12)24-2)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,15,18,20-21H,7-10H2,1-2H3/b14-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -1.71684  SlogP: 0.657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102137  Sterimol/B1: 2.64467  Sterimol/B2: 2.7889  Sterimol/B3: 4.67861
  Sterimol/B4: 8.2474  Sterimol/L: 15.3129 
 
 Surface and Volume Properties
  Accessible surface: 568.616  Positive charged surface: 385.584  Negative charged surface: 183.032  Volume: 315
  Hydrophobic surface: 405.562  Hydrophilic surface: 163.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00349312
ASINEX-ZINC04535647