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CHEMBRIDGE-ZINC02846438

 MMsINC code: MMs00726081
Type: Tautomer
Formula: C24H18N2O6
SMILES:   o1cccc1CN1C(\C(=C(\O)/c2oc3c(c2)cccc3OC)\C(=O)C1=O)c1cccnc1
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/h2-12,20,27H,13H2,1H3/b21-19+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=115.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.416 g/mol  logS: -5.77256  SlogP: 4.4132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701062  Sterimol/B1: 3.66427  Sterimol/B2: 3.85025  Sterimol/B3: 3.98567
  Sterimol/B4: 9.59301  Sterimol/L: 16.1898 
 
 Surface and Volume Properties
  Accessible surface: 680.267  Positive charged surface: 403.322  Negative charged surface: 270.716  Volume: 384.625
  Hydrophobic surface: 548.255  Hydrophilic surface: 132.012
 
 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: 1
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Parent related molecule:


MMs00726078
CHEMBRIDGE-ZINC02846438