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CHEMBRIDGE-ZINC02117135

 MMsINC code: MMs00702662
Type: Ionized
Formula: C21H21N2O6-
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C21H22N2O6/c1-28-16-7-3-14(4-8-16)13-18(21(27)22-12-11-19(24)25)23-20(26)15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.407 g/mol  logS: -4.28182  SlogP: 0.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666238  Sterimol/B1: 2.35918  Sterimol/B2: 3.58341  Sterimol/B3: 4.12083
  Sterimol/B4: 10.0853  Sterimol/L: 17.52 
 
 Surface and Volume Properties
  Accessible surface: 690.809  Positive charged surface: 454.894  Negative charged surface: 235.914  Volume: 372.375
  Hydrophobic surface: 518.252  Hydrophilic surface: 172.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs00702661
CHEMBRIDGE-ZINC02117135