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CHEMBRIDGE-ZINC04834268

 MMsINC code: MMs00796225
Type: Ionized
Formula: C24H19N2O5-
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)Nc1cc(ccc1)C(=O)[O-
]
InChI:   InChI=1/C24H20N2O5/c1-31-20-12-10-17(11-13-20)22(27)26-21(14-16-6-3-2-4-7-16)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.425 g/mol  logS: -6.14694  SlogP: 2.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456554  Sterimol/B1: 2.61303  Sterimol/B2: 2.86802  Sterimol/B3: 4.5726
  Sterimol/B4: 9.45725  Sterimol/L: 19.2569 
 
 Surface and Volume Properties
  Accessible surface: 702.024  Positive charged surface: 394.078  Negative charged surface: 307.946  Volume: 390.5
  Hydrophobic surface: 552.668  Hydrophilic surface: 149.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00796224
CHEMBRIDGE-ZINC04834268