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NCID-ZINC05501169

 MMsINC code: MMs02468727
Type: Neutral
Formula: C16H30O3S
SMILES:   S1C(CCCCCCCC(O)=O)C1CCCCCCO
InChI:   InChI=1/C16H30O3S/c17-13-9-5-4-7-11-15-14(20-15)10-6-2-1-3-8-12-16(18)19/h14-15,17H,1-13H2,(H,18,19)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=23.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.479 g/mol  logS: -3.87975  SlogP: 4.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015469  Sterimol/B1: 2.50691  Sterimol/B2: 3.69325  Sterimol/B3: 4.80537
  Sterimol/B4: 5.34139  Sterimol/L: 22.8958 
 
 Surface and Volume Properties
  Accessible surface: 643.78  Positive charged surface: 474.333  Negative charged surface: 169.446  Volume: 321.25
  Hydrophobic surface: 437.375  Hydrophilic surface: 206.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02468728
NCID-ZINC05501169