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CHEMSTAR-ZINC00200496

 MMsINC code: MMs01073704
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H23NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h7-11,14-15H,3-6H2,1-2H3,(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)=49.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -4.18295  SlogP: 3.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572262  Sterimol/B1: 3.08413  Sterimol/B2: 3.23504  Sterimol/B3: 4.25531
  Sterimol/B4: 6.55794  Sterimol/L: 16.3793 
 
 Surface and Volume Properties
  Accessible surface: 545.677  Positive charged surface: 375.961  Negative charged surface: 169.716  Volume: 291.625
  Hydrophobic surface: 405.337  Hydrophilic surface: 140.34
 
 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


MMs01073705
CHEMSTAR-ZINC00200496