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OAKWOOD-ZINC02583121

 MMsINC code: MMs02547125
Type: Ionized
Formula: C10H12NO4S-
SMILES:   s1ccc(NC(OC(C)(C)C)=O)c1C(=O)[O-]
InChI:   InChI=1/C10H13NO4S/c1-10(2,3)15-9(14)11-6-4-5-16-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=2.98291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -2.68194  SlogP: 1.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819728  Sterimol/B1: 2.37935  Sterimol/B2: 3.2331  Sterimol/B3: 4.91852
  Sterimol/B4: 5.48146  Sterimol/L: 13.0453 
 
 Surface and Volume Properties
  Accessible surface: 442.428  Positive charged surface: 225.824  Negative charged surface: 216.604  Volume: 213.25
  Hydrophobic surface: 279.235  Hydrophilic surface: 163.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02547124
OAKWOOD-ZINC02583121