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CHEMBRIDGE-ZINC04739815

 MMsINC code: MMs00781645
Type: Neutral
Formula: C23H17N3O5
SMILES:   o1c(ccc1COc1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)C(O)=O
InChI:   InChI=1/C23H17N3O5/c1-29-21-11-14(6-8-19(21)30-13-16-7-9-20(31-16)23(27)28)10-15(12-24)22-25-17-4-2-3-5-18(17)26-22/h2-11H,13H2,1H3,(H,25,26)(H,27,28)/b15-10-

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Potential Energy
Epot(MMFF94)=120.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.405 g/mol  logS: -6.01319  SlogP: 4.77228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949343  Sterimol/B1: 2.1252  Sterimol/B2: 2.24154  Sterimol/B3: 6.01292
  Sterimol/B4: 11.0887  Sterimol/L: 18.5028 
 
 Surface and Volume Properties
  Accessible surface: 690.831  Positive charged surface: 404.802  Negative charged surface: 286.029  Volume: 379.5
  Hydrophobic surface: 461.864  Hydrophilic surface: 228.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00781646
CHEMBRIDGE-ZINC04739815