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AURORAFEINCHEMIE-ZINC02117440

 MMsINC code: MMs00450673
Type: Ionized
Formula: C14H19N2O4-
SMILES:   O(C)c1ccc(cc1)CNC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -2.40965  SlogP: 0.5353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580708  Sterimol/B1: 2.72741  Sterimol/B2: 3.80982  Sterimol/B3: 4.39765
  Sterimol/B4: 4.75465  Sterimol/L: 17.2637 
 
 Surface and Volume Properties
  Accessible surface: 540.549  Positive charged surface: 354.935  Negative charged surface: 185.614  Volume: 273.375
  Hydrophobic surface: 364.964  Hydrophilic surface: 175.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00450672
AURORAFEINCHEMIE-ZINC02117440