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AURORAFEINCHEMIE-ZINC00586551

 MMsINC code: MMs00447629
Type: Ionized
Formula: C20H17N2O3-
SMILES:   O=C([O-])C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-12(23)22-17(20(24)25)11-15-14-9-5-6-10-16(14)21-18(15)19(22)13-7-3-2-4-8-13/h2-10,17,19,21H,11H2,1H3,(H,24,25)/p-1/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.367 g/mol  logS: -4.08326  SlogP: 1.87587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212118  Sterimol/B1: 2.56898  Sterimol/B2: 3.15794  Sterimol/B3: 5.80094
  Sterimol/B4: 8.64645  Sterimol/L: 13.1929 
 
 Surface and Volume Properties
  Accessible surface: 545.805  Positive charged surface: 288.13  Negative charged surface: 251.984  Volume: 318.875
  Hydrophobic surface: 432.838  Hydrophilic surface: 112.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00447628
AURORAFEINCHEMIE-ZINC00586551