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PUBCHEM-ZINC05374900

 MMsINC code: MMs03250276
Type: Neutral
Formula: C17H25NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NC1CCCCCCC1
InChI:   InChI=1/C17H25NO3/c19-16(18-13-6-4-2-1-3-5-7-13)14-11-8-9-12(10-11)15(14)17(20)21/h8-9,11-15H,1-7,10H2,(H,18,19)(H,20,21)/t11-,12+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=125.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.60517  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137531  Sterimol/B1: 2.61451  Sterimol/B2: 3.77879  Sterimol/B3: 4.65895
  Sterimol/B4: 4.9861  Sterimol/L: 13.4754 
 
 Surface and Volume Properties
  Accessible surface: 492.095  Positive charged surface: 370.699  Negative charged surface: 121.396  Volume: 287.25
  Hydrophobic surface: 397.338  Hydrophilic surface: 94.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03250277
PUBCHEM-ZINC05374900