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PUBCHEM-ZINC05883614

 MMsINC code: MMs03427551
Type: Neutral
Formula: C21H35NO
SMILES:   O=C(C)C1CCC2C3C(CCC12C)C1(C(CC(N)CC1)CC3)C
InChI:   InChI=1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=137.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -6.09785  SlogP: 4.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140029  Sterimol/B1: 2.33954  Sterimol/B2: 2.57421  Sterimol/B3: 5.26854
  Sterimol/B4: 5.87024  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 533.262  Positive charged surface: 406.506  Negative charged surface: 126.756  Volume: 338.875
  Hydrophobic surface: 423.323  Hydrophilic surface: 109.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03427552
PUBCHEM-ZINC05883614