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NCID-ZINC01707337

 MMsINC code: MMs02335580
Type: Ionized
Formula: C11H18NO4S-
SMILES:   S1C(C)(C)C(NC1(CC(OCC)=O)C)C(=O)[O-]
InChI:   InChI=1/C11H19NO4S/c1-5-16-7(13)6-11(4)12-8(9(14)15)10(2,3)17-11/h8,12H,5-6H2,1-4H3,(H,14,15)/p-1/t8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -2.40938  SlogP: -0.1107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154309  Sterimol/B1: 2.8848  Sterimol/B2: 3.23327  Sterimol/B3: 3.64483
  Sterimol/B4: 6.22222  Sterimol/L: 13.1736 
 
 Surface and Volume Properties
  Accessible surface: 460.172  Positive charged surface: 285.229  Negative charged surface: 174.943  Volume: 240.75
  Hydrophobic surface: 260.688  Hydrophilic surface: 199.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02335579
NCID-ZINC01707337