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ACROSORGANICS-ZINC02583462

 MMsINC code: MMs00014823
Type: Ionized
Formula: C13H22NO6S-
SMILES:   S1(=O)(=O)CCC(CC1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H23NO6S/c1-13(2,3)20-12(17)14-10(11(15)16)8-9-4-6-21(18,19)7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=21.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.386 g/mol  logS: -2.0195  SlogP: -0.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163822  Sterimol/B1: 2.55763  Sterimol/B2: 4.95928  Sterimol/B3: 5.07499
  Sterimol/B4: 6.98975  Sterimol/L: 13.5281 
 
 Surface and Volume Properties
  Accessible surface: 531.409  Positive charged surface: 314.638  Negative charged surface: 216.771  Volume: 286.875
  Hydrophobic surface: 297.503  Hydrophilic surface: 233.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00014822
ACROSORGANICS-ZINC02583462