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NCID-ZINC01697458

 MMsINC code: MMs02328002
Type: Neutral
Formula: C12H17NO6S
SMILES:   S(CCC(NCC=1OC(=CC(=O)C=1O)CO)C(O)=O)C
InChI:   InChI=1/C12H17NO6S/c1-20-3-2-8(12(17)18)13-5-10-11(16)9(15)4-7(6-14)19-10/h4,8,13-14,16H,2-3,5-6H2,1H3,(H,17,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.335 g/mol  logS: -1.98251  SlogP: 0.0274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136483  Sterimol/B1: 2.58663  Sterimol/B2: 2.70148  Sterimol/B3: 5.10311
  Sterimol/B4: 8.54819  Sterimol/L: 14.1347 
 
 Surface and Volume Properties
  Accessible surface: 544.111  Positive charged surface: 341.531  Negative charged surface: 202.58  Volume: 265
  Hydrophobic surface: 259.473  Hydrophilic surface: 284.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.