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PUBCHEM-ZINC02754036

 MMsINC code: MMs02917237
Type: Neutral
Formula: C17H21NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCCc1ccccc1
InChI:   InChI=1/C17H21NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,19)(H,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -1.72155  SlogP: 2.40237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652113  Sterimol/B1: 2.92377  Sterimol/B2: 4.03693  Sterimol/B3: 4.34768
  Sterimol/B4: 4.91955  Sterimol/L: 16.0755 
 
 Surface and Volume Properties
  Accessible surface: 545.499  Positive charged surface: 364.863  Negative charged surface: 180.636  Volume: 288.75
  Hydrophobic surface: 421.958  Hydrophilic surface: 123.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02917238
PUBCHEM-ZINC02754036