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NCID-ZINC01579189

 MMsINC code: MMs02237046
Type: Neutral
Formula: C21H36O
SMILES:   O=C(C1CCCCC1CC1CCCCC1)C1CCC(CC1)C
InChI:   InChI=1/C21H36O/c1-16-11-13-18(14-12-16)21(22)20-10-6-5-9-19(20)15-17-7-3-2-4-8-17/h16-20H,2-15H2,1H3/t16-,18-,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.518 g/mol  logS: -7.65065  SlogP: 6.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821093  Sterimol/B1: 2.85315  Sterimol/B2: 3.31586  Sterimol/B3: 3.47071
  Sterimol/B4: 7.80692  Sterimol/L: 16.654 
 
 Surface and Volume Properties
  Accessible surface: 586.446  Positive charged surface: 470.413  Negative charged surface: 116.033  Volume: 343.25
  Hydrophobic surface: 557.472  Hydrophilic surface: 28.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.