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OTAVA-ZINC05510805

 MMsINC code: MMs02598927
Type: Neutral
Formula: C18H13BrN2O4
SMILES:   Brc1cc(Nc2c3cc(ccc3ncc2C(O)=O)C(O)=O)ccc1C
InChI:   InChI=1/C18H13BrN2O4/c1-9-2-4-11(7-14(9)19)21-16-12-6-10(17(22)23)3-5-15(12)20-8-13(16)18(24)25/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=96.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.216 g/mol  logS: -4.7834  SlogP: 4.44572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159257  Sterimol/B1: 4.0671  Sterimol/B2: 4.15749  Sterimol/B3: 5.20715
  Sterimol/B4: 8.35962  Sterimol/L: 13.4502 
 
 Surface and Volume Properties
  Accessible surface: 581.513  Positive charged surface: 298.328  Negative charged surface: 280.062  Volume: 319.125
  Hydrophobic surface: 367.59  Hydrophilic surface: 213.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02598928
OTAVA-ZINC05510805