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PUBCHEM-ZINC01002607

 MMsINC code: MMs02754240
Type: Neutral
Formula: C17H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C17H19NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1-4,6,10,13-14H,5,7-9,11H2,(H,20,21)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -1.79392  SlogP: 2.63277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234281  Sterimol/B1: 3.03629  Sterimol/B2: 4.37497  Sterimol/B3: 5.46722
  Sterimol/B4: 7.07034  Sterimol/L: 12.117 
 
 Surface and Volume Properties
  Accessible surface: 494.721  Positive charged surface: 329.444  Negative charged surface: 165.278  Volume: 275.625
  Hydrophobic surface: 386.747  Hydrophilic surface: 107.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02754241
PUBCHEM-ZINC01002607