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KEYORGANICS-ZINC04060760

 MMsINC code: MMs02120740
Type: Neutral
Formula: C12H21NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(O)=O)CCCC(O)=O
InChI:   InChI=1/C12H21NO6S/c1-12(2,3)19-11(18)13-8(10(16)17)7-20-6-4-5-9(14)15/h8H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.367 g/mol  logS: -1.88881  SlogP: 1.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436906  Sterimol/B1: 2.14665  Sterimol/B2: 2.72955  Sterimol/B3: 4.74056
  Sterimol/B4: 8.33313  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 579.869  Positive charged surface: 382.753  Negative charged surface: 197.117  Volume: 279.125
  Hydrophobic surface: 277.662  Hydrophilic surface: 302.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02120741
KEYORGANICS-ZINC04060760