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NCID-ZINC05159215

 MMsINC code: MMs02444918
Type: Neutral
Formula: C23H19FN2O7
SMILES:   FC1C(OC(=O)c2ccccc2)C(OC1N1C=CC(=O)NC1=O)COC(=O)c1ccccc1
InChI:   InChI=1/C23H19FN2O7/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)26-12-11-17(27)25-23(26)30/h1-12,16,18-20H,13H2,(H,25,27,30)/t16-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=81.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.41 g/mol  logS: -5.1551  SlogP: 2.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579927  Sterimol/B1: 3.48742  Sterimol/B2: 3.54904  Sterimol/B3: 3.85313
  Sterimol/B4: 11.8735  Sterimol/L: 17.5486 
 
 Surface and Volume Properties
  Accessible surface: 711.59  Positive charged surface: 364.223  Negative charged surface: 347.367  Volume: 392.625
  Hydrophobic surface: 491.002  Hydrophilic surface: 220.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.