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CHEMBRIDGE-ZINC00858800

 MMsINC code: MMs00644939
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CC)C(C)C
InChI:   InChI=1/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -3.24674  SlogP: 2.08797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593715  Sterimol/B1: 2.32941  Sterimol/B2: 3.72279  Sterimol/B3: 4.35915
  Sterimol/B4: 4.74338  Sterimol/L: 15.0136 
 
 Surface and Volume Properties
  Accessible surface: 489.713  Positive charged surface: 308.847  Negative charged surface: 180.866  Volume: 250.5
  Hydrophobic surface: 322.717  Hydrophilic surface: 166.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00644940
CHEMBRIDGE-ZINC00858800