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NCID-ZINC01610305

 MMsINC code: MMs02261144
Type: Neutral
Formula: C17H14BrNO3
SMILES:   Brc1cc(cc(-c2noc(c2)-c2ccc(OC)cc2)c1O)C
InChI:   InChI=1/C17H14BrNO3/c1-10-7-13(17(20)14(18)8-10)15-9-16(22-19-15)11-3-5-12(21-2)6-4-11/h3-9,20H,1-2H3

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Potential Energy
Epot(MMFF94)=95.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.207 g/mol  logS: -6.07433  SlogP: 4.79372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524794  Sterimol/B1: 2.33549  Sterimol/B2: 2.50693  Sterimol/B3: 3.28248
  Sterimol/B4: 7.1087  Sterimol/L: 18.1061 
 
 Surface and Volume Properties
  Accessible surface: 564.448  Positive charged surface: 291.948  Negative charged surface: 272.5  Volume: 299.375
  Hydrophobic surface: 498.278  Hydrophilic surface: 66.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.