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AURORAFEINCHEMIE-ZINC04000335

 MMsINC code: MMs00460580
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H20N2O4/c1-22-17-9-8-15(26-2)11-14(17)12-18(22)19(23)21-16(20(24)25)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,21,23)(H,24,25)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.00388  SlogP: 1.63707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721651  Sterimol/B1: 2.53798  Sterimol/B2: 3.63564  Sterimol/B3: 5.32208
  Sterimol/B4: 7.8571  Sterimol/L: 16.3677 
 
 Surface and Volume Properties
  Accessible surface: 589.966  Positive charged surface: 361.772  Negative charged surface: 223.354  Volume: 338.375
  Hydrophobic surface: 470.927  Hydrophilic surface: 119.039
 
 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:


MMs00460579
AURORAFEINCHEMIE-ZINC04000335