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MAYBRIDGE-ZINC00148187

 MMsINC code: MMs02141145
Type: Neutral
Formula: C17H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccccc1-c1ccccc1
InChI:   InChI=1/C17H17NO3/c19-16(11-6-12-17(20)21)18-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.9748  SlogP: 3.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359354  Sterimol/B1: 2.54801  Sterimol/B2: 2.76432  Sterimol/B3: 3.18766
  Sterimol/B4: 9.46862  Sterimol/L: 15.604 
 
 Surface and Volume Properties
  Accessible surface: 538.799  Positive charged surface: 315.388  Negative charged surface: 219.446  Volume: 280
  Hydrophobic surface: 408.269  Hydrophilic surface: 130.53
 
 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


MMs02141146
MAYBRIDGE-ZINC00148187