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PUBCHEM-ZINC00716187

 MMsINC code: MMs02732632
Type: Neutral
Formula: C18H20BrNO3
SMILES:   Brc1cc(OC)c(OC)cc1CCNC(=O)Cc1ccccc1
InChI:   InChI=1/C18H20BrNO3/c1-22-16-11-14(15(19)12-17(16)23-2)8-9-20-18(21)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.266 g/mol  logS: -4.613  SlogP: 3.36764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632091  Sterimol/B1: 2.21147  Sterimol/B2: 3.07733  Sterimol/B3: 4.49744
  Sterimol/B4: 8.04213  Sterimol/L: 18.1606 
 
 Surface and Volume Properties
  Accessible surface: 622.942  Positive charged surface: 403.214  Negative charged surface: 219.728  Volume: 331.25
  Hydrophobic surface: 562.083  Hydrophilic surface: 60.859
 
 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.