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AURORAFEINCHEMIE-ZINC00533795

 MMsINC code: MMs00447339
Type: Neutral
Formula: C13H18N2O3
SMILES:   OC(=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)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -3.2556  SlogP: 2.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606208  Sterimol/B1: 2.43978  Sterimol/B2: 2.9012  Sterimol/B3: 4.06279
  Sterimol/B4: 4.20122  Sterimol/L: 16.5489 
 
 Surface and Volume Properties
  Accessible surface: 503.792  Positive charged surface: 326.57  Negative charged surface: 177.222  Volume: 245.375
  Hydrophobic surface: 295.791  Hydrophilic surface: 208.001
 
 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


MMs00447340
AURORAFEINCHEMIE-ZINC00533795