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CHEMBRIDGE-ZINC01160050

 MMsINC code: MMs00675743
Type: Neutral
Formula: C18H20BrNO3
SMILES:   Brc1cc(C)c(OCC(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H20BrNO3/c1-13-11-15(19)5-8-17(13)23-12-18(21)20-10-9-14-3-6-16(22-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.266 g/mol  logS: -4.73844  SlogP: 3.50379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029947  Sterimol/B1: 2.13526  Sterimol/B2: 3.68611  Sterimol/B3: 3.73738
  Sterimol/B4: 6.60123  Sterimol/L: 22.0806 
 
 Surface and Volume Properties
  Accessible surface: 639.338  Positive charged surface: 377.125  Negative charged surface: 262.213  Volume: 333.375
  Hydrophobic surface: 575.291  Hydrophilic surface: 64.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.