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IBS-ZINC02124485

 MMsINC code: MMs01791054
Type: Neutral
Formula: C25H35BrO5
SMILES:   BrCC(OC1CC2CCC3C(CCC4(C)C(CCC34O)C3=CC(OC3)=O)C2(CC1)C)=O
InChI:   InChI=1/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16-,17+,18-,19-,20-,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.454 g/mol  logS: -6.16888  SlogP: 4.5501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15186  Sterimol/B1: 2.45705  Sterimol/B2: 2.87949  Sterimol/B3: 5.87227
  Sterimol/B4: 7.50826  Sterimol/L: 17.9269 
 
 Surface and Volume Properties
  Accessible surface: 666.065  Positive charged surface: 406.934  Negative charged surface: 259.131  Volume: 432.25
  Hydrophobic surface: 398.81  Hydrophilic surface: 267.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.