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AURORAFEINCHEMIE-ZINC05206045

 MMsINC code: MMs00472849
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H20N2O4/c1-12(2)17(20(25)26)21-18(23)15-10-6-7-13-11-22(19(24)16(13)15)14-8-4-3-5-9-14/h3-10,12,17H,11H2,1-2H3,(H,21,23)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.50445  SlogP: 1.6177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503553  Sterimol/B1: 3.57203  Sterimol/B2: 3.74306  Sterimol/B3: 4.70959
  Sterimol/B4: 7.76708  Sterimol/L: 17.2745 
 
 Surface and Volume Properties
  Accessible surface: 597.333  Positive charged surface: 332.306  Negative charged surface: 265.027  Volume: 333.875
  Hydrophobic surface: 430.741  Hydrophilic surface: 166.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00472848
AURORAFEINCHEMIE-ZINC05206045