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ENAMINE-ZINC07157470

 MMsINC code: MMs01723427
Type: Neutral
Formula: C25H17N2O3-
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)[O-])/C(/CC2)=C/c1ccc(cc1)-c1ccccc
1
InChI:   InChI=1/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30)/p-1/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.422 g/mol  logS: -7.05576  SlogP: 3.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168845  Sterimol/B1: 3.17337  Sterimol/B2: 3.46451  Sterimol/B3: 5.1226
  Sterimol/B4: 5.38204  Sterimol/L: 21.6766 
 
 Surface and Volume Properties
  Accessible surface: 670.648  Positive charged surface: 363.729  Negative charged surface: 302.652  Volume: 372.125
  Hydrophobic surface: 522.614  Hydrophilic surface: 148.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01723428
ENAMINE-ZINC07157470