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PUBCHEM-ZINC02891777

 MMsINC code: MMs02955290
Type: Neutral
Formula: C20H19BrN2O5
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H19BrN2O5/c1-12(20(26)27)22-19(25)17(11-13-3-9-16(28-2)10-4-13)23-18(24)14-5-7-15(21)8-6-14/h3-12H,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b17-11-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.285 g/mol  logS: -5.50667  SlogP: 2.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747187  Sterimol/B1: 2.07315  Sterimol/B2: 4.80166  Sterimol/B3: 4.97662
  Sterimol/B4: 9.38749  Sterimol/L: 17.022 
 
 Surface and Volume Properties
  Accessible surface: 661.252  Positive charged surface: 346.631  Negative charged surface: 314.621  Volume: 372.5
  Hydrophobic surface: 490.852  Hydrophilic surface: 170.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02955291
PUBCHEM-ZINC02891777