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CHEMBRIDGE-ZINC02814429

MMsINC code: MMs00717779

Type: Ionized
Formula: C27H23N2O4-
SMILES:   O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1)\C=C\1/C(/NN(C/1=O)c1ccccc1
)=C\CC
InChI:   InChI=1/C27H24N2O4/c1-2-6-25-24(26(30)29(28-25)22-7-4-3-5-8-22)17-19-11-15-23(16-12-19)33-18-20-9-13-21(14-10-20)27(31)32/h3-17,28H,2,18H2,1H3,(H,31,32)/p-1/b24-17-,25-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.491 g/mol  logS: -6.7525  SlogP: 4.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269848  Sterimol/B1: 2.52966  Sterimol/B2: 3.0516  Sterimol/B3: 4.22329
  Sterimol/B4: 12.3379  Sterimol/L: 20.6259 
 
 Surface and Volume Properties
  Accessible surface: 772.856  Positive charged surface: 433.974  Negative charged surface: 338.882  Volume: 428.125
  Hydrophobic surface: 603.409  Hydrophilic surface: 169.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00717777
CHEMBRIDGE-ZINC02814429