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ASINEX-ZINC02068309

 MMsINC code: MMs00262858
Type: Neutral
Formula: C20H14BrNO4
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(CC(O)=O)C3=O
InChI:   InChI=1/C20H14BrNO4/c21-20-12-7-3-1-5-10(12)15(11-6-2-4-8-13(11)20)16-17(20)19(26)22(18(16)25)9-14(23)24/h1-8,15-17H,9H2,(H,23,24)/t15-,16-,17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=134.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.239 g/mol  logS: -4.51223  SlogP: 2.7813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247001  Sterimol/B1: 2.43171  Sterimol/B2: 3.22654  Sterimol/B3: 6.32824
  Sterimol/B4: 8.8257  Sterimol/L: 12.8694 
 
 Surface and Volume Properties
  Accessible surface: 553.38  Positive charged surface: 264.583  Negative charged surface: 288.797  Volume: 324.625
  Hydrophobic surface: 331.286  Hydrophilic surface: 222.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00262859
ASINEX-ZINC02068309