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ENAMINE-ZINC06112568

 MMsINC code: MMs01657180
Type: Neutral
Formula: C21H19NO6
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)c2cc(OC)ccc2OC)=O)c1C
InChI:   InChI=1/C21H19NO6/c1-13-19(20(22-28-13)14-7-5-4-6-8-14)21(24)27-12-17(23)16-11-15(25-2)9-10-18(16)26-3/h4-11H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.32154  SlogP: 3.70692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157893  Sterimol/B1: 2.20495  Sterimol/B2: 4.87331  Sterimol/B3: 6.55355
  Sterimol/B4: 10.2885  Sterimol/L: 16.2619 
 
 Surface and Volume Properties
  Accessible surface: 660.162  Positive charged surface: 404.529  Negative charged surface: 255.633  Volume: 354.25
  Hydrophobic surface: 557.928  Hydrophilic surface: 102.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.