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CHEMBRIDGE-ZINC00307915

 MMsINC code: MMs00605590
Type: Neutral
Formula: C15H17BrO4
SMILES:   Brc1cc2oc(C(C)(C)C)c(c2cc1O)C(OCC)=O
InChI:   InChI=1/C15H17BrO4/c1-5-19-14(18)12-8-6-10(17)9(16)7-11(8)20-13(12)15(2,3)4/h6-7,17H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.201 g/mol  logS: -5.18629  SlogP: 4.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121364  Sterimol/B1: 2.16969  Sterimol/B2: 2.63006  Sterimol/B3: 4.54734
  Sterimol/B4: 8.8572  Sterimol/L: 13.769 
 
 Surface and Volume Properties
  Accessible surface: 530.481  Positive charged surface: 288.441  Negative charged surface: 237.071  Volume: 286.875
  Hydrophobic surface: 388.343  Hydrophilic surface: 142.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.