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ASINEX-ZINC00881320

 MMsINC code: MMs00205925
Type: Ionized
Formula: C23H19N2O4-
SMILES:   o1c(cc(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])c1C)-c1ccccc1
InChI:   InChI=1/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -6.21379  SlogP: 2.82729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194721  Sterimol/B1: 2.1802  Sterimol/B2: 2.43666  Sterimol/B3: 3.87677
  Sterimol/B4: 8.43441  Sterimol/L: 20.5464 
 
 Surface and Volume Properties
  Accessible surface: 657.413  Positive charged surface: 353.138  Negative charged surface: 300.534  Volume: 368.125
  Hydrophobic surface: 521.245  Hydrophilic surface: 136.168
 
 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:


MMs00205924
ASINEX-ZINC00881320