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IFLAB-ZINC01787405

 MMsINC code: MMs01986107
Type: Ionized
Formula: C13H16BrO3-
SMILES:   Brc1cc(C(C)C)c(OCCCC(=O)[O-])cc1
InChI:   InChI=1/C13H17BrO3/c1-9(2)11-8-10(14)5-6-12(11)17-7-3-4-13(15)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.172 g/mol  logS: -4.05654  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748586  Sterimol/B1: 2.38353  Sterimol/B2: 2.57955  Sterimol/B3: 4.91405
  Sterimol/B4: 7.45059  Sterimol/L: 15.1796 
 
 Surface and Volume Properties
  Accessible surface: 516.289  Positive charged surface: 275.167  Negative charged surface: 241.122  Volume: 255.5
  Hydrophobic surface: 381.796  Hydrophilic surface: 134.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01986106
IFLAB-ZINC01787405