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CHEMDIV-ZINC04613797

 MMsINC code: MMs00939245
Type: Neutral
Formula: C17H15BrN2O3
SMILES:   Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)CCC)cc2
InChI:   InChI=1/C17H15BrN2O3/c1-2-3-16(22)19-11-5-7-15-13(9-11)20-17(23-15)10-4-6-14(21)12(18)8-10/h4-9,21H,2-3H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.222 g/mol  logS: -6.35543  SlogP: 4.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989485  Sterimol/B1: 2.8278  Sterimol/B2: 2.90481  Sterimol/B3: 4.32616
  Sterimol/B4: 7.12756  Sterimol/L: 18.7443 
 
 Surface and Volume Properties
  Accessible surface: 603.048  Positive charged surface: 334.317  Negative charged surface: 268.731  Volume: 307.75
  Hydrophobic surface: 452.989  Hydrophilic surface: 150.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.