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CHEMDIV-ZINC06797859

 MMsINC code: MMs01026365
Type: Ionized
Formula: C15H16NO4S-
SMILES:   s1c(CNc2cc(OC)ccc2OC)c(cc1C(=O)[O-])C
InChI:   InChI=1/C15H17NO4S/c1-9-6-13(15(17)18)21-14(9)8-16-11-7-10(19-2)4-5-12(11)20-3/h4-7,16H,8H2,1-3H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.39991  SlogP: 2.31572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622194  Sterimol/B1: 2.17627  Sterimol/B2: 4.9411  Sterimol/B3: 5.46883
  Sterimol/B4: 5.9391  Sterimol/L: 16.3377 
 
 Surface and Volume Properties
  Accessible surface: 548.85  Positive charged surface: 342.429  Negative charged surface: 206.421  Volume: 283.5
  Hydrophobic surface: 433.049  Hydrophilic surface: 115.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01026364
CHEMDIV-ZINC06797859