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CHEMBRIDGE-ZINC04834118

 MMsINC code: MMs00796108
Type: Neutral
Formula: C17H15BrN2O5
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C17H15BrN2O5/c1-10(17(23)24)19-15(21)12(9-11-5-3-2-4-6-11)20-16(22)13-7-8-14(18)25-13/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/b12-9+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.22 g/mol  logS: -5.51912  SlogP: 2.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065428  Sterimol/B1: 2.46418  Sterimol/B2: 3.31461  Sterimol/B3: 3.81019
  Sterimol/B4: 8.11591  Sterimol/L: 16.6244 
 
 Surface and Volume Properties
  Accessible surface: 601.136  Positive charged surface: 294.145  Negative charged surface: 306.991  Volume: 327.5
  Hydrophobic surface: 439.092  Hydrophilic surface: 162.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00796109
CHEMBRIDGE-ZINC04834118