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CHEMBRIDGE-ZINC05028134

 MMsINC code: MMs00829111
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(=O)[O-])c1cc(cc(c1)C)C
InChI:   InChI=1/C20H20N2O4/c1-12-7-13(2)9-17(8-12)22-11-15(10-18(22)23)19(24)21-16-5-3-14(4-6-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.44234  SlogP: 1.65854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994935  Sterimol/B1: 2.34713  Sterimol/B2: 4.00257  Sterimol/B3: 5.13742
  Sterimol/B4: 6.6113  Sterimol/L: 18.74 
 
 Surface and Volume Properties
  Accessible surface: 625.229  Positive charged surface: 342.972  Negative charged surface: 282.257  Volume: 334.375
  Hydrophobic surface: 463.707  Hydrophilic surface: 161.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00829110
CHEMBRIDGE-ZINC05028134