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IBS-ZINC04086861

 MMsINC code: MMs01879811
Type: Ionized
Formula: C20H19N2O3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N2O3/c23-19(11-10-15-13-21-17-9-5-4-8-16(15)17)22-18(20(24)25)12-14-6-2-1-3-7-14/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.84996  SlogP: 1.57784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130856  Sterimol/B1: 2.35513  Sterimol/B2: 3.00732  Sterimol/B3: 5.14171
  Sterimol/B4: 8.18343  Sterimol/L: 15.2414 
 
 Surface and Volume Properties
  Accessible surface: 581.417  Positive charged surface: 324.755  Negative charged surface: 252.343  Volume: 328.625
  Hydrophobic surface: 419.243  Hydrophilic surface: 162.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01879810
IBS-ZINC04086861