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CHEMBLOCK-ZINC00034859

 MMsINC code: MMs00487040
Type: Ionized
Formula: C13H16NO4S-
SMILES:   S1CC(NC1c1cc(OCC)c(OC)cc1)C(=O)[O-]
InChI:   InChI=1/C13H17NO4S/c1-3-18-11-6-8(4-5-10(11)17-2)12-14-9(7-19-12)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3,(H,15,16)/p-1/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -2.83109  SlogP: 0.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500864  Sterimol/B1: 2.56161  Sterimol/B2: 3.3134  Sterimol/B3: 3.66325
  Sterimol/B4: 7.7226  Sterimol/L: 14.9102 
 
 Surface and Volume Properties
  Accessible surface: 515.881  Positive charged surface: 336.31  Negative charged surface: 179.571  Volume: 258.25
  Hydrophobic surface: 337.059  Hydrophilic surface: 178.822
 
 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:


MMs00487039
CHEMBLOCK-ZINC00034859