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ENAMINE-ZINC02650121

 MMsINC code: MMs01274813
Type: Tautomer
Formula: C15H15ClN2O3
SMILES:   Clc1n(nc(C)c1\C=C\C(O)=O)Cc1cc(OC)ccc1
InChI:   InChI=1/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -3.36737  SlogP: 3.26602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104389  Sterimol/B1: 2.10576  Sterimol/B2: 2.20196  Sterimol/B3: 5.49654
  Sterimol/B4: 8.14261  Sterimol/L: 14.4257 
 
 Surface and Volume Properties
  Accessible surface: 545.045  Positive charged surface: 326.537  Negative charged surface: 218.508  Volume: 280.375
  Hydrophobic surface: 408.94  Hydrophilic surface: 136.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01274812
ENAMINE-ZINC02650121