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IFLAB-ZINC04505660

MMsINC code: MMs02056856

Type: Ionized
Formula: C21H18NO5-
SMILES:   O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C21H19NO5/c23-17-13-21(27-18-8-4-3-7-16(17)18)9-11-22(12-10-21)19(24)14-5-1-2-6-15(14)20(25)26/h1-8H,9-13H2,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.377 g/mol  logS: -4.38764  SlogP: 1.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762443  Sterimol/B1: 3.59008  Sterimol/B2: 3.83302  Sterimol/B3: 4.25423
  Sterimol/B4: 5.68171  Sterimol/L: 16.9202 
 
 Surface and Volume Properties
  Accessible surface: 570.538  Positive charged surface: 316.83  Negative charged surface: 253.708  Volume: 335.625
  Hydrophobic surface: 435.052  Hydrophilic surface: 135.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs02056855
IFLAB-ZINC04505660