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NCID-ZINC05538525

 MMsINC code: MMs02470937
Type: Neutral
Formula: C20H36O2
SMILES:   O1C2C1CCCCCCC(C)(C)C(=O)C(CCCCC2)(C)C
InChI:   InChI=1/C20H36O2/c1-19(2)14-10-6-5-8-12-16-17(22-16)13-9-7-11-15-20(3,4)18(19)21/h16-17H,5-15H2,1-4H3/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=110.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.506 g/mol  logS: -4.71985  SlogP: 5.68  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149615  Sterimol/B1: 2.54709  Sterimol/B2: 3.54687  Sterimol/B3: 3.60274
  Sterimol/B4: 8.3561  Sterimol/L: 13.0483 
 
 Surface and Volume Properties
  Accessible surface: 530.838  Positive charged surface: 376.909  Negative charged surface: 153.93  Volume: 346
  Hydrophobic surface: 429.591  Hydrophilic surface: 101.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.