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MAYBRIDGE-ZINC04300933

 MMsINC code: MMs02164154
Type: Ionized
Formula: C14H18NO4S-
SMILES:   S1C(C)(C)C(NC1c1cc(OC)ccc1OC)C(=O)[O-]
InChI:   InChI=1/C14H19NO4S/c1-14(2)11(13(16)17)15-12(20-14)9-7-8(18-3)5-6-10(9)19-4/h5-7,11-12,15H,1-4H3,(H,16,17)/p-1/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.367 g/mol  logS: -3.1583  SlogP: 1.0314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109948  Sterimol/B1: 2.92817  Sterimol/B2: 3.24772  Sterimol/B3: 5.13145
  Sterimol/B4: 8.25667  Sterimol/L: 13.0763 
 
 Surface and Volume Properties
  Accessible surface: 513.166  Positive charged surface: 350.832  Negative charged surface: 162.334  Volume: 275.125
  Hydrophobic surface: 359.577  Hydrophilic surface: 153.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02164153
MAYBRIDGE-ZINC04300933