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PUBCHEM-ZINC06190743

 MMsINC code: MMs03590979
Type: Neutral
Formula: C27H26BrNO4
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C(C)C
InChI:   InChI=1/C27H26BrNO4/c1-18(2)25(27(32)33-17-23(30)19-13-15-22(28)16-14-19)29-26(31)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,18,24-25H,17H2,1-2H3,(H,29,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.412 g/mol  logS: -7.5635  SlogP: 5.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991611  Sterimol/B1: 2.62308  Sterimol/B2: 3.04846  Sterimol/B3: 6.98164
  Sterimol/B4: 7.94895  Sterimol/L: 21.987 
 
 Surface and Volume Properties
  Accessible surface: 770.299  Positive charged surface: 396.591  Negative charged surface: 373.709  Volume: 453.375
  Hydrophobic surface: 660.131  Hydrophilic surface: 110.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.