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CHEMBRIDGE-ZINC00858799

 MMsINC code: MMs00644937
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7639 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: 0.0465243  Sterimol/B1: 2.49646  Sterimol/B2: 3.54439  Sterimol/B3: 3.90666
  Sterimol/B4: 4.54453  Sterimol/L: 15.3372 
 
 Surface and Volume Properties
  Accessible surface: 489.062  Positive charged surface: 308.737  Negative charged surface: 180.325  Volume: 251.375
  Hydrophobic surface: 321.536  Hydrophilic surface: 167.526
 
 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


MMs00644938
CHEMBRIDGE-ZINC00858799