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CHEMBRIDGE-ZINC00462739

 MMsINC code: MMs00623552
Type: Neutral
Formula: C12H9BrO5
SMILES:   Brc1cc2oc(C)c(c2c(C=O)c1O)C(OC)=O
InChI:   InChI=1/C12H9BrO5/c1-5-9(12(16)17-2)10-6(4-14)11(15)7(13)3-8(10)18-5/h3-4,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.103 g/mol  logS: -4.25988  SlogP: 2.80842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409397  Sterimol/B1: 2.48534  Sterimol/B2: 2.93094  Sterimol/B3: 3.18798
  Sterimol/B4: 7.66292  Sterimol/L: 13.3074 
 
 Surface and Volume Properties
  Accessible surface: 458.354  Positive charged surface: 232.717  Negative charged surface: 220.101  Volume: 232.75
  Hydrophobic surface: 330.636  Hydrophilic surface: 127.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.