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PUBCHEM-ZINC00614216

 MMsINC code: MMs02713546
Type: Neutral
Formula: C17H17NO3
SMILES:   OC(=O)c1cccc(NC(=O)c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C17H17NO3/c1-10-7-8-13(9-11(10)2)16(19)18-15-6-4-5-14(12(15)3)17(20)21/h4-9H,1-3H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -4.43258  SlogP: 3.56236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138942  Sterimol/B1: 2.33737  Sterimol/B2: 2.85239  Sterimol/B3: 3.16656
  Sterimol/B4: 6.07455  Sterimol/L: 16.6882 
 
 Surface and Volume Properties
  Accessible surface: 517.176  Positive charged surface: 300.332  Negative charged surface: 216.845  Volume: 276.125
  Hydrophobic surface: 402.405  Hydrophilic surface: 114.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02713547
PUBCHEM-ZINC00614216