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NCID-ZINC05501169

 MMsINC code: MMs02468728
Type: Ionized
Formula: C16H29O3S-
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)/p-1/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=17.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.471 g/mol  logS: -4.1402  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177538  Sterimol/B1: 3.09599  Sterimol/B2: 3.47452  Sterimol/B3: 4.27586
  Sterimol/B4: 4.8297  Sterimol/L: 22.5624 
 
 Surface and Volume Properties
  Accessible surface: 645.044  Positive charged surface: 458.7  Negative charged surface: 186.344  Volume: 319.25
  Hydrophobic surface: 452.051  Hydrophilic surface: 192.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02468727
NCID-ZINC05501169