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CHEMBRIDGE-ZINC01171012

 MMsINC code: MMs00679183
Type: Neutral
Formula: C24H17FN2O4
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(Oc1ccc(cc1OC)C=O)=O)-c1ccccc1
InChI:   InChI=1/C24H17FN2O4/c1-30-22-13-16(15-28)7-12-21(22)31-24(29)20-14-27(19-5-3-2-4-6-19)26-23(20)17-8-10-18(25)11-9-17/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.408 g/mol  logS: -6.3995  SlogP: 4.7187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102991  Sterimol/B1: 2.3692  Sterimol/B2: 4.68223  Sterimol/B3: 7.27144
  Sterimol/B4: 9.19275  Sterimol/L: 18.0722 
 
 Surface and Volume Properties
  Accessible surface: 693.004  Positive charged surface: 381.473  Negative charged surface: 311.531  Volume: 378.375
  Hydrophobic surface: 580.696  Hydrophilic surface: 112.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.