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CHEMDIV-ZINC05035990

 MMsINC code: MMs00981977
Type: Ionized
Formula: C14H16NO4S-
SMILES:   S1CC(N(C(=O)CC)C1c1ccc(OC)cc1)C(=O)[O-]
InChI:   InChI=1/C14H17NO4S/c1-3-12(16)15-11(14(17)18)8-20-13(15)9-4-6-10(19-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/p-1/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.96227  SlogP: 0.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196713  Sterimol/B1: 1.969  Sterimol/B2: 3.94598  Sterimol/B3: 4.73166
  Sterimol/B4: 8.11434  Sterimol/L: 13.2946 
 
 Surface and Volume Properties
  Accessible surface: 496.922  Positive charged surface: 309.308  Negative charged surface: 187.615  Volume: 269.875
  Hydrophobic surface: 342.112  Hydrophilic surface: 154.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00981976
CHEMDIV-ZINC05035990