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NIH-ZINC04197369

 MMsINC code: MMs02533590
Type: Neutral
Formula: C20H25BrO7
SMILES:   Brc1cc(C2C(C(OCC)=O)C(O)(CC(=O)C2C(OCC)=O)C)c(OC)cc1
InChI:   InChI=1/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)12-9-11(21)7-8-14(12)26-4/h7-9,15-17,25H,5-6,10H2,1-4H3/t15-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.317 g/mol  logS: -3.90574  SlogP: 2.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409495  Sterimol/B1: 3.35522  Sterimol/B2: 3.94373  Sterimol/B3: 7.55555
  Sterimol/B4: 7.8582  Sterimol/L: 15.018 
 
 Surface and Volume Properties
  Accessible surface: 656.996  Positive charged surface: 420.723  Negative charged surface: 236.272  Volume: 381.25
  Hydrophobic surface: 497.175  Hydrophilic surface: 159.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.