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NCID-ZINC04726328

 MMsINC code: MMs02398324
Type: Neutral
Formula: C23H35NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C)C#C
InChI:   InChI=1/C23H35NO2/c1-5-23(26)13-10-20-18-7-6-16-14-17(24-15(2)25)8-11-21(16,3)19(18)9-12-22(20,23)4/h1,16-20,26H,6-14H2,2-4H3,(H,24,25)/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=123.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.538 g/mol  logS: -5.95354  SlogP: 3.89811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222436  Sterimol/B1: 2.27575  Sterimol/B2: 4.15255  Sterimol/B3: 4.40159
  Sterimol/B4: 8.19826  Sterimol/L: 15.9228 
 
 Surface and Volume Properties
  Accessible surface: 587.699  Positive charged surface: 400.091  Negative charged surface: 187.608  Volume: 374.25
  Hydrophobic surface: 472.576  Hydrophilic surface: 115.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.