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CHEMDIV-ZINC04151215

 MMsINC code: MMs00929805
Type: Ionized
Formula: C19H15BrNO3-
SMILES:   Brc1ccc(cc1)-c1n(-c2ccccc2O)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C19H16BrNO3/c20-14-7-5-13(6-8-14)16-11-9-15(10-12-19(23)24)21(16)17-3-1-2-4-18(17)22/h1-9,11,22H,10,12H2,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.237 g/mol  logS: -4.99575  SlogP: 3.29487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13489  Sterimol/B1: 3.21133  Sterimol/B2: 3.41056  Sterimol/B3: 4.38156
  Sterimol/B4: 8.08194  Sterimol/L: 16.3576 
 
 Surface and Volume Properties
  Accessible surface: 564.847  Positive charged surface: 259.637  Negative charged surface: 305.21  Volume: 328.625
  Hydrophobic surface: 448.105  Hydrophilic surface: 116.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00929804
CHEMDIV-ZINC04151215