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ASINEX-ZINC04189549

 MMsINC code: MMs00316613
Type: Neutral
Formula: C17H19ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OC\C=C\C)=O
InChI:   InChI=1/C17H19ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h4-5,7-8,14,21H,6H2,1-3H3,(H2,19,20,23)/b5-4+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.801 g/mol  logS: -3.76691  SlogP: 2.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262739  Sterimol/B1: 4.97061  Sterimol/B2: 5.20693  Sterimol/B3: 5.80424
  Sterimol/B4: 6.78975  Sterimol/L: 13.9951 
 
 Surface and Volume Properties
  Accessible surface: 604.666  Positive charged surface: 359.568  Negative charged surface: 245.098  Volume: 325.625
  Hydrophobic surface: 402.458  Hydrophilic surface: 202.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.