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CHEMBRIDGE-ZINC04739815

 MMsINC code: MMs00781646
Type: Ionized
Formula: C23H16N3O5-
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)/p-1/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.397 g/mol  logS: -6.27364  SlogP: 3.43758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686427  Sterimol/B1: 2.0536  Sterimol/B2: 2.8346  Sterimol/B3: 6.52945
  Sterimol/B4: 8.91806  Sterimol/L: 18.4664 
 
 Surface and Volume Properties
  Accessible surface: 697.576  Positive charged surface: 386.639  Negative charged surface: 310.937  Volume: 378.25
  Hydrophobic surface: 482.717  Hydrophilic surface: 214.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00781645
CHEMBRIDGE-ZINC04739815