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ENAMINE-ZINC03507712

 MMsINC code: MMs01480825
Type: Neutral
Formula: C22H16N2O6
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C22H16N2O6/c1-2-9-23-20(27)16-8-7-13(12-17(16)21(23)28)22(29)30-11-10-24-18(25)14-5-3-4-6-15(14)19(24)26/h2-8,12H,1,9-11H2

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Potential Energy
Epot(MMFF94)=57.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.378 g/mol  logS: -5.15688  SlogP: 1.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471892  Sterimol/B1: 3.392  Sterimol/B2: 3.90798  Sterimol/B3: 5.21462
  Sterimol/B4: 5.85829  Sterimol/L: 19.0209 
 
 Surface and Volume Properties
  Accessible surface: 660.918  Positive charged surface: 367.997  Negative charged surface: 292.921  Volume: 362.875
  Hydrophobic surface: 427.784  Hydrophilic surface: 233.134
 
 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.