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NCID-ZINC05662815

 MMsINC code: MMs02483797
Type: Neutral
Formula: C18H36O3
SMILES:   OC(CCCCCCCCCCCCC(C)C)CC(O)=O
InChI:   InChI=1/C18H36O3/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=8.7513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.483 g/mol  logS: -6.4926  SlogP: 5.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140833  Sterimol/B1: 2.49689  Sterimol/B2: 2.81322  Sterimol/B3: 3.09946
  Sterimol/B4: 4.26977  Sterimol/L: 25.5995 
 
 Surface and Volume Properties
  Accessible surface: 681.401  Positive charged surface: 541.499  Negative charged surface: 139.902  Volume: 344.375
  Hydrophobic surface: 507.585  Hydrophilic surface: 173.816
 
 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


MMs02483798
NCID-ZINC05662815