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SIAL-ZINC04557038

 MMsINC code: MMs03922886
Type: Neutral
Formula: C21H42O2
SMILES:   OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI:   InChI=1/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=1.47529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.565 g/mol  logS: -9.06947  SlogP: 7.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949382  Sterimol/B1: 2.2977  Sterimol/B2: 2.6192  Sterimol/B3: 3.38296
  Sterimol/B4: 4.1463  Sterimol/L: 29.3684 
 
 Surface and Volume Properties
  Accessible surface: 768.583  Positive charged surface: 627.937  Negative charged surface: 140.646  Volume: 386.875
  Hydrophobic surface: 626.048  Hydrophilic surface: 142.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03922887
SIAL-ZINC04557038