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OTAVA-ZINC05014004

 MMsINC code: MMs02587193
Type: Neutral
Formula: C11H11NO5S
SMILES:   s1c(NC(=O)\C=C/C(O)=O)c(cc1C)C(OC)=O
InChI:   InChI=1/C11H11NO5S/c1-6-5-7(11(16)17-2)10(18-6)12-8(13)3-4-9(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/b4-3-

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Potential Energy
Epot(MMFF94)=56.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.74876  SlogP: 1.42242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021092  Sterimol/B1: 2.11343  Sterimol/B2: 2.32876  Sterimol/B3: 2.93294
  Sterimol/B4: 8.55071  Sterimol/L: 14.5298 
 
 Surface and Volume Properties
  Accessible surface: 477.577  Positive charged surface: 289.344  Negative charged surface: 188.233  Volume: 229.5
  Hydrophobic surface: 329.733  Hydrophilic surface: 147.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.