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NCID-ZINC05538603

 MMsINC code: MMs02470956
Type: Neutral
Formula: C22H42O2
SMILES:   O=C1C(CCCCCC1(C)C)(CCCCCCCCCCCO)C
InChI:   InChI=1/C22H42O2/c1-21(2)16-12-11-14-18-22(3,20(21)24)17-13-9-7-5-4-6-8-10-15-19-23/h23H,4-19H2,1-3H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=94.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.576 g/mol  logS: -6.27295  SlogP: 6.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336035  Sterimol/B1: 2.40717  Sterimol/B2: 2.52368  Sterimol/B3: 4.81086
  Sterimol/B4: 7.01008  Sterimol/L: 22.6276 
 
 Surface and Volume Properties
  Accessible surface: 689.692  Positive charged surface: 548.059  Negative charged surface: 141.633  Volume: 389.125
  Hydrophobic surface: 579.804  Hydrophilic surface: 109.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.