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CHEMBRIDGE-ZINC01193954

 MMsINC code: MMs00685230
Type: Neutral
Formula: C23H20BrClN2O3
SMILES:   Brc1cc(C(NCC(OC)=O)c2ccccc2Cl)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H20BrClN2O3/c1-30-21(28)14-26-22(17-9-5-6-10-19(17)25)18-13-16(24)11-12-20(18)27-23(29)15-7-3-2-4-8-15/h2-13,22,26H,14H2,1H3,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.781 g/mol  logS: -7.09612  SlogP: 5.3023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158007  Sterimol/B1: 2.4039  Sterimol/B2: 2.71555  Sterimol/B3: 6.47358
  Sterimol/B4: 11.733  Sterimol/L: 16.451 
 
 Surface and Volume Properties
  Accessible surface: 705.473  Positive charged surface: 339.28  Negative charged surface: 366.192  Volume: 410.625
  Hydrophobic surface: 632.934  Hydrophilic surface: 72.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.