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PUBCHEM-ZINC04154533

 MMsINC code: MMs03094216
Type: Neutral
Formula: C19H29NO3S
SMILES:   s1c2c(CCCCCCCCCC2)c(C(O)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C19H29NO3S/c1-13(2)17(21)20-18-16(19(22)23)14-11-9-7-5-3-4-6-8-10-12-15(14)24-18/h13H,3-12H2,1-2H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=104.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.511 g/mol  logS: -6.11241  SlogP: 5.26014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529213  Sterimol/B1: 2.50999  Sterimol/B2: 3.58917  Sterimol/B3: 4.46572
  Sterimol/B4: 7.05213  Sterimol/L: 16.5569 
 
 Surface and Volume Properties
  Accessible surface: 596.715  Positive charged surface: 408.584  Negative charged surface: 188.131  Volume: 344.375
  Hydrophobic surface: 446.87  Hydrophilic surface: 149.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03094217
PUBCHEM-ZINC04154533