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IFLAB-ZINC01787405

 MMsINC code: MMs01986106
Type: Neutral
Formula: C13H17BrO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.18 g/mol  logS: -3.79609  SlogP: 3.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616159  Sterimol/B1: 2.37278  Sterimol/B2: 2.57254  Sterimol/B3: 4.8764
  Sterimol/B4: 7.33834  Sterimol/L: 15.2878 
 
 Surface and Volume Properties
  Accessible surface: 520.818  Positive charged surface: 291.001  Negative charged surface: 229.817  Volume: 257.375
  Hydrophobic surface: 379.502  Hydrophilic surface: 141.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01986107
IFLAB-ZINC01787405