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ASINEX-ZINC04870933

 MMsINC code: MMs00390767
Type: Tautomer
Formula: C17H21NO5
SMILES:   O(CC)c1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H21NO5/c1-4-23-13-7-5-12(6-8-13)15-14(11(2)19)16(20)17(21)18(15)9-10-22-3/h5-8,15,19H,4,9-10H2,1-3H3/b14-11+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.62229  SlogP: 2.1116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116314  Sterimol/B1: 3.63157  Sterimol/B2: 3.97072  Sterimol/B3: 4.4468
  Sterimol/B4: 7.78201  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 580.726  Positive charged surface: 415.959  Negative charged surface: 164.767  Volume: 307.75
  Hydrophobic surface: 447.319  Hydrophilic surface: 133.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00390765
ASINEX-ZINC04870933