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IFLAB-ZINC01791638

 MMsINC code: MMs01986477
Type: Neutral
Formula: C13H17BrO3
SMILES:   Brc1cc(ccc1OCCCC(O)=O)C(C)C
InChI:   InChI=1/C13H17BrO3/c1-9(2)10-5-6-12(11(14)8-10)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)=37.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.18 g/mol  logS: -4.10954  SlogP: 3.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403306  Sterimol/B1: 2.37415  Sterimol/B2: 3.60396  Sterimol/B3: 4.87508
  Sterimol/B4: 5.62813  Sterimol/L: 16.6909 
 
 Surface and Volume Properties
  Accessible surface: 516.99  Positive charged surface: 296.719  Negative charged surface: 220.271  Volume: 255.625
  Hydrophobic surface: 377.787  Hydrophilic surface: 139.203
 
 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


MMs01986478
IFLAB-ZINC01791638