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PUBCHEM-ZINC00391517

 MMsINC code: MMs02671957
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)c1ccccc1C(=O)NC(C(C)(C)C)C
InChI:   InChI=1/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.76014  SlogP: 2.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815763  Sterimol/B1: 3.03983  Sterimol/B2: 3.22327  Sterimol/B3: 3.68743
  Sterimol/B4: 6.7941  Sterimol/L: 13.3242 
 
 Surface and Volume Properties
  Accessible surface: 469.613  Positive charged surface: 285.841  Negative charged surface: 183.772  Volume: 251.125
  Hydrophobic surface: 296.173  Hydrophilic surface: 173.44
 
 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


MMs02671958
PUBCHEM-ZINC00391517