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PUBCHEM-ZINC05059551

 MMsINC code: MMs03194607
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)C(Oc1ccc(OC)cc1)C)/N
InChI:   InChI=1/C17H17BrN2O4/c1-11(23-15-9-7-14(22-2)8-10-15)17(21)24-20-16(19)12-3-5-13(18)6-4-12/h3-11H,1-2H3,(H2,19,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -5.47303  SlogP: 3.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250181  Sterimol/B1: 2.42512  Sterimol/B2: 2.55668  Sterimol/B3: 4.5506
  Sterimol/B4: 5.94882  Sterimol/L: 21.7173 
 
 Surface and Volume Properties
  Accessible surface: 627.576  Positive charged surface: 340.176  Negative charged surface: 287.4  Volume: 325
  Hydrophobic surface: 491.108  Hydrophilic surface: 136.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.