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NCID-ZINC04974468

 MMsINC code: MMs02422486
Type: Neutral
Formula: C25H31BrO6
SMILES:   BrCC(OC1CC2(O)CCC3C(CCC4(C3=CCC4C3=CC(OC3)=O)C)C2(CC1)C=O)=O
InChI:   InChI=1/C25H31BrO6/c1-23-7-6-20-17(19(23)3-2-18(23)15-10-21(28)31-13-15)5-9-25(30)11-16(32-22(29)12-26)4-8-24(20,25)14-27/h3,10,14,16-18,20,30H,2,4-9,11-13H2,1H3/t16-,17+,18+,20+,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.421 g/mol  logS: -5.45903  SlogP: 3.6492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0826921  Sterimol/B1: 3.42883  Sterimol/B2: 3.77019  Sterimol/B3: 5.11592
  Sterimol/B4: 5.26643  Sterimol/L: 20.7346 
 
 Surface and Volume Properties
  Accessible surface: 677.669  Positive charged surface: 399.574  Negative charged surface: 278.095  Volume: 430.625
  Hydrophobic surface: 376.447  Hydrophilic surface: 301.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.