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ASINEX-ZINC01533050

 MMsINC code: MMs00255251
Type: Neutral
Formula: C11H11BrN2O5
SMILES:   Brc1cc(cnc1)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C11H11BrN2O5/c12-7-3-6(4-13-5-7)10(17)14-8(11(18)19)1-2-9(15)16/h3-5,8H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=40.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.122 g/mol  logS: -1.43863  SlogP: 0.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833912  Sterimol/B1: 2.63966  Sterimol/B2: 3.98406  Sterimol/B3: 5.16114
  Sterimol/B4: 5.17754  Sterimol/L: 14.6685 
 
 Surface and Volume Properties
  Accessible surface: 498.582  Positive charged surface: 256.41  Negative charged surface: 242.172  Volume: 247.875
  Hydrophobic surface: 266.664  Hydrophilic surface: 231.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00255252
ASINEX-ZINC01533050