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CHEMBRIDGE-ZINC00626760

 MMsINC code: MMs00636762
Type: Neutral
Formula: C23H16Br2N2O3
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C23H16Br2N2O3/c24-13-5-7-20-18(9-13)19-10-14(25)6-8-21(19)26(20)11-15(28)12-27-22(29)16-3-1-2-4-17(16)23(27)30/h1-10,15,28H,11-12H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.2 g/mol  logS: -7.7379  SlogP: 5.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945407  Sterimol/B1: 2.62574  Sterimol/B2: 5.38443  Sterimol/B3: 5.75254
  Sterimol/B4: 7.25077  Sterimol/L: 16.6089 
 
 Surface and Volume Properties
  Accessible surface: 696.455  Positive charged surface: 268.729  Negative charged surface: 415.498  Volume: 404.375
  Hydrophobic surface: 606.67  Hydrophilic surface: 89.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.