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ASINEX-ZINC00169246

 MMsINC code: MMs00083613
Type: Neutral
Formula: C13H17NO5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H17NO5S/c1-19-11-2-4-12(5-3-11)20(17,18)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -1.65352  SlogP: 1.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722327  Sterimol/B1: 2.21122  Sterimol/B2: 3.16046  Sterimol/B3: 4.79074
  Sterimol/B4: 5.30439  Sterimol/L: 16.6482 
 
 Surface and Volume Properties
  Accessible surface: 499.068  Positive charged surface: 326.181  Negative charged surface: 172.887  Volume: 263
  Hydrophobic surface: 346.393  Hydrophilic surface: 152.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00083614
ASINEX-ZINC00169246