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CHEMBRIDGE-ZINC00319234

MMsINC code: MMs00608396

Type: Ionized
Formula: C22H22NO3-
SMILES:   O(CC)c1ccccc1-n1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C
InChI:   InChI=1/C22H23NO3/c1-3-26-21-7-5-4-6-20(21)23-18(13-15-22(24)25)12-14-19(23)17-10-8-16(2)9-11-17/h4-12,14H,3,13,15H2,1-2H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.422 g/mol  logS: -5.11882  SlogP: 3.53389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313928  Sterimol/B1: 2.32669  Sterimol/B2: 3.40577  Sterimol/B3: 7.37352
  Sterimol/B4: 7.43924  Sterimol/L: 15.9531 
 
 Surface and Volume Properties
  Accessible surface: 602.318  Positive charged surface: 363.727  Negative charged surface: 238.591  Volume: 353.875
  Hydrophobic surface: 490.218  Hydrophilic surface: 112.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00608395
CHEMBRIDGE-ZINC00319234