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NCID-ZINC05813313

 MMsINC code: MMs02502074
Type: Neutral
Formula: C18H36O3
SMILES:   OC(CCCCCCCCCCCCCCC(O)=O)CC
InChI:   InChI=1/C18H36O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=0.948735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.483 g/mol  logS: -5.55225  SlogP: 5.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119896  Sterimol/B1: 2.42844  Sterimol/B2: 2.68278  Sterimol/B3: 3.52807
  Sterimol/B4: 3.54405  Sterimol/L: 26.8645 
 
 Surface and Volume Properties
  Accessible surface: 708.378  Positive charged surface: 564.851  Negative charged surface: 143.527  Volume: 345.375
  Hydrophobic surface: 548.273  Hydrophilic surface: 160.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02502075
NCID-ZINC05813313