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ENAMINE-ZINC05856414

 MMsINC code: MMs01642639
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1cc(ccc1OC)-c1oc2c(n1)cc(NC(=O)CC)cc2
InChI:   InChI=1/C17H15BrN2O3/c1-3-16(21)19-11-5-7-15-13(9-11)20-17(23-15)10-4-6-14(22-2)12(18)8-10/h4-9H,3H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -6.25254  SlogP: 4.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092278  Sterimol/B1: 2.55621  Sterimol/B2: 3.16253  Sterimol/B3: 3.84232
  Sterimol/B4: 7.25066  Sterimol/L: 19.3905 
 
 Surface and Volume Properties
  Accessible surface: 589.424  Positive charged surface: 346.418  Negative charged surface: 243.006  Volume: 308.25
  Hydrophobic surface: 487.813  Hydrophilic surface: 101.611
 
 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.