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PUBCHEM-ZINC06008177

 MMsINC code: MMs03486583
Type: Neutral
Formula: C20H18BrNO3
SMILES:   Brc1ccc(cc1)C(=O)c1c2cc(OC)ccc2oc1\C=C\N(C)C
InChI:   InChI=1/C20H18BrNO3/c1-22(2)11-10-18-19(20(23)13-4-6-14(21)7-5-13)16-12-15(24-3)8-9-17(16)25-18/h4-12H,1-3H3/b11-10-

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Potential Energy
Epot(MMFF94)=154.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.272 g/mol  logS: -6.34073  SlogP: 4.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193083  Sterimol/B1: 2.84531  Sterimol/B2: 3.86343  Sterimol/B3: 5.46321
  Sterimol/B4: 8.77465  Sterimol/L: 13.8102 
 
 Surface and Volume Properties
  Accessible surface: 596.476  Positive charged surface: 346.31  Negative charged surface: 247.411  Volume: 341.875
  Hydrophobic surface: 552.319  Hydrophilic surface: 44.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.