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PUBCHEM-ZINC04726010

 MMsINC code: MMs03163604
Type: Neutral
Formula: C16H24O5S
SMILES:   S(C(CC1CC(=O)C(C(=O)C)C(=O)C1C(OCC)=O)C)CC
InChI:   InChI=1/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,13-14H,5-8H2,1-4H3/t9-,11-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.429 g/mol  logS: -2.79545  SlogP: 2.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139587  Sterimol/B1: 2.56106  Sterimol/B2: 3.83734  Sterimol/B3: 4.46102
  Sterimol/B4: 10.4239  Sterimol/L: 14.2736 
 
 Surface and Volume Properties
  Accessible surface: 578.227  Positive charged surface: 369.477  Negative charged surface: 208.749  Volume: 312.5
  Hydrophobic surface: 391.801  Hydrophilic surface: 186.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03163605
PUBCHEM-ZINC04726010


MMs03163606
PUBCHEM-ZINC04726010


MMs03163608
PUBCHEM-ZINC04726010


MMs03163609
PUBCHEM-ZINC04726010


MMs03163607
PUBCHEM-ZINC04726010