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NCID-ZINC04831406

 MMsINC code: MMs02410952
Type: Neutral
Formula: C18H28O9S
SMILES:   S(C(C)(C)C)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C18H28O9S/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)28-18(5,6)7/h13-17H,8H2,1-7H3/t13-,14-,15+,16+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=88.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.479 g/mol  logS: -3.39838  SlogP: 1.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207145  Sterimol/B1: 2.56827  Sterimol/B2: 4.39429  Sterimol/B3: 4.80856
  Sterimol/B4: 9.93517  Sterimol/L: 14.2327 
 
 Surface and Volume Properties
  Accessible surface: 686.061  Positive charged surface: 436.71  Negative charged surface: 249.351  Volume: 382.125
  Hydrophobic surface: 509.389  Hydrophilic surface: 176.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.