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AURORAFEINCHEMIE-ZINC04023616

 MMsINC code: MMs00460900
Type: Neutral
Formula: C23H41NO
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)CNC(C)C
InChI:   InChI=1/C23H41NO/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4/h16-20,24-25H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=154.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.587 g/mol  logS: -7.04534  SlogP: 5.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804177  Sterimol/B1: 2.31086  Sterimol/B2: 3.75487  Sterimol/B3: 4.00872
  Sterimol/B4: 6.30029  Sterimol/L: 17.7938 
 
 Surface and Volume Properties
  Accessible surface: 594.533  Positive charged surface: 458.993  Negative charged surface: 135.54  Volume: 381.25
  Hydrophobic surface: 494.733  Hydrophilic surface: 99.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00460901
AURORAFEINCHEMIE-ZINC04023616