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CHEMBRIDGE-ZINC02846438

 MMsINC code: MMs00726079
Type: Tautomer
Formula: C24H18N2O6
SMILES:   o1c2c(cc1C(=O)C=1C(N(Cc3occc3)C(=O)C=1O)c1cccnc1)cccc2OC
InChI:   InChI=1/C24H18N2O6/c1-30-17-8-2-5-14-11-18(32-23(14)17)21(27)19-20(15-6-3-9-25-12-15)26(24(29)22(19)28)13-16-7-4-10-31-16/h2-12,20,28H,13H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=90.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.416 g/mol  logS: -5.77256  SlogP: 4.5698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234147  Sterimol/B1: 4.23618  Sterimol/B2: 4.39757  Sterimol/B3: 6.5739
  Sterimol/B4: 8.33285  Sterimol/L: 14.3613 
 
 Surface and Volume Properties
  Accessible surface: 678.832  Positive charged surface: 405.723  Negative charged surface: 267.035  Volume: 388.125
  Hydrophobic surface: 531.963  Hydrophilic surface: 146.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00726078
CHEMBRIDGE-ZINC02846438