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CHEMDIV-ZINC00214743

 MMsINC code: MMs00841443
Type: Ionized
Formula: C13H16NO5S-
SMILES:   s1c(NC(=O)CCC(=O)[O-])c(cc1CCC)C(OC)=O
InChI:   InChI=1/C13H17NO5S/c1-3-4-8-7-9(13(18)19-2)12(20-8)14-10(15)5-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=14.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -2.98422  SlogP: 0.95577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032378  Sterimol/B1: 2.41151  Sterimol/B2: 2.45596  Sterimol/B3: 3.25146
  Sterimol/B4: 9.15615  Sterimol/L: 16.477 
 
 Surface and Volume Properties
  Accessible surface: 546.922  Positive charged surface: 354.987  Negative charged surface: 191.935  Volume: 268.125
  Hydrophobic surface: 359.145  Hydrophilic surface: 187.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00841442
CHEMDIV-ZINC00214743