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AURORAFEINCHEMIE-ZINC00538263

 MMsINC code: MMs00447433
Type: Neutral
Formula: C15H22N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C15H22N2O3/c1-9(2)11-5-7-12(8-6-11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.65914  SlogP: 3.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474976  Sterimol/B1: 2.30266  Sterimol/B2: 4.31394  Sterimol/B3: 4.34348
  Sterimol/B4: 4.72656  Sterimol/L: 16.9874 
 
 Surface and Volume Properties
  Accessible surface: 544.206  Positive charged surface: 359.267  Negative charged surface: 184.939  Volume: 280.875
  Hydrophobic surface: 338.095  Hydrophilic surface: 206.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00447434
AURORAFEINCHEMIE-ZINC00538263