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AURORAFEINCHEMIE-ZINC00535075

 MMsINC code: MMs00447383
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccccc1CC)C(C)C
InChI:   InChI=1/C14H20N2O3/c1-4-10-7-5-6-8-11(10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.83047  SlogP: 2.47967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608773  Sterimol/B1: 2.11873  Sterimol/B2: 2.56811  Sterimol/B3: 4.00622
  Sterimol/B4: 7.31425  Sterimol/L: 13.6381 
 
 Surface and Volume Properties
  Accessible surface: 499.28  Positive charged surface: 324.081  Negative charged surface: 175.199  Volume: 262.875
  Hydrophobic surface: 326.365  Hydrophilic surface: 172.915
 
 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


MMs00447384
AURORAFEINCHEMIE-ZINC00535075