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PUBCHEM-ZINC05462228

 MMsINC code: MMs03276725
Type: Neutral
Formula: C20H35NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N(CCCCCC)CCCCCC
InChI:   InChI=1/C20H35NO3/c1-3-5-7-11-15-21(16-12-8-6-4-2)19(22)17-13-9-10-14-18(17)20(23)24/h9-10,17-18H,3-8,11-16H2,1-2H3,(H,23,24)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=28.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.504 g/mol  logS: -3.7337  SlogP: 4.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100579  Sterimol/B1: 2.53731  Sterimol/B2: 4.37288  Sterimol/B3: 4.70129
  Sterimol/B4: 9.03577  Sterimol/L: 18.474 
 
 Surface and Volume Properties
  Accessible surface: 669.495  Positive charged surface: 516.974  Negative charged surface: 152.521  Volume: 365.875
  Hydrophobic surface: 515.674  Hydrophilic surface: 153.821
 
 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: 0
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Ions/Tautomers related molecules


MMs03276726
PUBCHEM-ZINC05462228