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IBS-ZINC01902518

 MMsINC code: MMs01780367
Type: Ionized
Formula: C20H17N2O4-
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H18N2O4/c23-18(24)14-21-20(26)17(13-7-10-15-8-3-1-4-9-15)22-19(25)16-11-5-2-6-12-16/h1-13H,14H2,(H,21,26)(H,22,25)(H,23,24)/p-1/b10-7+,17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -5.11841  SlogP: 0.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070387  Sterimol/B1: 2.98759  Sterimol/B2: 4.28757  Sterimol/B3: 5.7033
  Sterimol/B4: 9.90534  Sterimol/L: 15.14 
 
 Surface and Volume Properties
  Accessible surface: 654.794  Positive charged surface: 334.077  Negative charged surface: 320.717  Volume: 337.875
  Hydrophobic surface: 491.023  Hydrophilic surface: 163.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01780366
IBS-ZINC01902518