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ASINEX-ZINC00205040

 MMsINC code: MMs00091966
Type: Neutral
Formula: C16H10BrNO3
SMILES:   Brc1cc2c(nc(cc2C(O)=O)-c2cc(O)ccc2)cc1
InChI:   InChI=1/C16H10BrNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)

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Potential Energy
Epot(MMFF94)=72.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.164 g/mol  logS: -5.06644  SlogP: 4.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316565  Sterimol/B1: 2.097  Sterimol/B2: 2.34034  Sterimol/B3: 4.61933
  Sterimol/B4: 6.14358  Sterimol/L: 15.6197 
 
 Surface and Volume Properties
  Accessible surface: 510.45  Positive charged surface: 222.826  Negative charged surface: 277.095  Volume: 272.125
  Hydrophobic surface: 351.723  Hydrophilic surface: 158.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00091967
ASINEX-ZINC00205040