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MAYBRIDGE-ZINC04322034

 MMsINC code: MMs02165397
Type: Neutral
Formula: C16H32O2
SMILES:   OC(=O)CCCCCCCCCCCC(C)(C)C
InChI:   InChI=1/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=15.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.43 g/mol  logS: -6.49337  SlogP: 5.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246367  Sterimol/B1: 2.37488  Sterimol/B2: 2.44873  Sterimol/B3: 3.91332
  Sterimol/B4: 4.87435  Sterimol/L: 21.8678 
 
 Surface and Volume Properties
  Accessible surface: 601.464  Positive charged surface: 455.34  Negative charged surface: 146.124  Volume: 299.875
  Hydrophobic surface: 448.749  Hydrophilic surface: 152.715
 
 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


MMs02165398
MAYBRIDGE-ZINC04322034