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AURORAFEINCHEMIE-ZINC00533795

 MMsINC code: MMs00447340
Type: Ionized
Formula: C13H17N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C13H18N2O3/c1-8(2)10-4-6-11(7-5-10)15-13(18)14-9(3)12(16)17/h4-9H,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -3.51605  SlogP: 1.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045714  Sterimol/B1: 2.48386  Sterimol/B2: 3.58017  Sterimol/B3: 4.07773
  Sterimol/B4: 4.6284  Sterimol/L: 16.5814 
 
 Surface and Volume Properties
  Accessible surface: 502.646  Positive charged surface: 303.795  Negative charged surface: 198.851  Volume: 245.875
  Hydrophobic surface: 306.951  Hydrophilic surface: 195.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00447339
AURORAFEINCHEMIE-ZINC00533795