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PUBCHEM-ZINC00393253

 MMsINC code: MMs02672507
Type: Neutral
Formula: C11H13BrO3
SMILES:   Brc1cc(OC)cc(C(O)=O)c1CCC
InChI:   InChI=1/C11H13BrO3/c1-3-4-8-9(11(13)14)5-7(15-2)6-10(8)12/h5-6H,3-4H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.126 g/mol  logS: -3.68596  SlogP: 3.10837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521704  Sterimol/B1: 2.43407  Sterimol/B2: 3.30571  Sterimol/B3: 4.21887
  Sterimol/B4: 6.42874  Sterimol/L: 13.0631 
 
 Surface and Volume Properties
  Accessible surface: 428.814  Positive charged surface: 255.866  Negative charged surface: 172.948  Volume: 219.125
  Hydrophobic surface: 320.038  Hydrophilic surface: 108.776
 
 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


MMs02672508
PUBCHEM-ZINC00393253