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CHEMDIV-ZINC03021232

 MMsINC code: MMs00902882
Type: Ionized
Formula: C13H18NO5S-
SMILES:   S(=O)(=O)(NCCCCCC(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-19-11-6-8-12(9-7-11)20(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.76363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.355 g/mol  logS: -2.01676  SlogP: 0.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652648  Sterimol/B1: 2.14283  Sterimol/B2: 3.79741  Sterimol/B3: 4.0415
  Sterimol/B4: 8.33861  Sterimol/L: 16.7472 
 
 Surface and Volume Properties
  Accessible surface: 552.152  Positive charged surface: 338.861  Negative charged surface: 213.291  Volume: 272.125
  Hydrophobic surface: 359.465  Hydrophilic surface: 192.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00902881
CHEMDIV-ZINC03021232