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OTAVA-ZINC02889457

 MMsINC code: MMs02581330
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-5-9(3)7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.42337  SlogP: 1.38252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195745  Sterimol/B1: 2.0373  Sterimol/B2: 2.85673  Sterimol/B3: 5.2981
  Sterimol/B4: 7.21533  Sterimol/L: 12.296 
 
 Surface and Volume Properties
  Accessible surface: 469.577  Positive charged surface: 273.439  Negative charged surface: 196.137  Volume: 245
  Hydrophobic surface: 293.852  Hydrophilic surface: 175.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02581331
OTAVA-ZINC02889457