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PUBCHEM-ZINC04556945

 MMsINC code: MMs03133707
Type: Neutral
Formula: C16H32O2
SMILES:   OC(=O)CCCCCCCCCCCC(CC)C
InChI:   InChI=1/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=4.76069 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: 0.017489  Sterimol/B1: 2.53346  Sterimol/B2: 3.1463  Sterimol/B3: 3.44461
  Sterimol/B4: 3.71726  Sterimol/L: 23.097 
 
 Surface and Volume Properties
  Accessible surface: 603.129  Positive charged surface: 473.727  Negative charged surface: 129.402  Volume: 304.125
  Hydrophobic surface: 465.354  Hydrophilic surface: 137.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03133708
PUBCHEM-ZINC04556945