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CHEMDIV-ZINC00623671

 MMsINC code: MMs00855769
Type: Neutral
Formula: C15H15BrO5
SMILES:   Brc1cc2oc(C)c(c2cc1OC(=O)C)C(OC(C)C)=O
InChI:   InChI=1/C15H15BrO5/c1-7(2)19-15(18)14-8(3)20-12-6-11(16)13(5-10(12)14)21-9(4)17/h5-7H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.184 g/mol  logS: -5.62366  SlogP: 3.99422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547442  Sterimol/B1: 2.54942  Sterimol/B2: 3.24421  Sterimol/B3: 3.70618
  Sterimol/B4: 8.26876  Sterimol/L: 14.1077 
 
 Surface and Volume Properties
  Accessible surface: 560.038  Positive charged surface: 276.157  Negative charged surface: 278.317  Volume: 287.75
  Hydrophobic surface: 441.18  Hydrophilic surface: 118.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.