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ASINEX-ZINC00752228

 MMsINC code: MMs00156486
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)=91.2659 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: 0.0859058  Sterimol/B1: 3.61253  Sterimol/B2: 4.45993  Sterimol/B3: 4.90465
  Sterimol/B4: 9.12932  Sterimol/L: 16.2251 
 
 Surface and Volume Properties
  Accessible surface: 642.334  Positive charged surface: 380.412  Negative charged surface: 258.968  Volume: 348.125
  Hydrophobic surface: 597.017  Hydrophilic surface: 45.317
 
 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.