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PUBCHEM-ZINC05758102

 MMsINC code: MMs03372856
Type: Neutral
Formula: C17H34O3
SMILES:   OC(CCCCCCCCCCCC(C)C)CC(O)=O
InChI:   InChI=1/C17H34O3/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(18)14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=8.79438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.456 g/mol  logS: -5.97738  SlogP: 4.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167674  Sterimol/B1: 2.10924  Sterimol/B2: 2.5197  Sterimol/B3: 3.94178
  Sterimol/B4: 4.43981  Sterimol/L: 24.3396 
 
 Surface and Volume Properties
  Accessible surface: 650.781  Positive charged surface: 515.935  Negative charged surface: 134.845  Volume: 325.25
  Hydrophobic surface: 478.591  Hydrophilic surface: 172.19
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03372857
PUBCHEM-ZINC05758102