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ENAMINE-ZINC06890392

 MMsINC code: MMs01711865
Type: Neutral
Formula: C17H11BrClNO
SMILES:   Brc1ccc(cc1)\C=C(\Cl)/c1oc(cn1)-c1ccccc1
InChI:   InChI=1/C17H11BrClNO/c18-14-8-6-12(7-9-14)10-15(19)17-20-11-16(21-17)13-4-2-1-3-5-13/h1-11H/b15-10-

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Potential Energy
Epot(MMFF94)=82.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.638 g/mol  logS: -6.59491  SlogP: 5.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00926626  Sterimol/B1: 2.47617  Sterimol/B2: 2.7562  Sterimol/B3: 3.44053
  Sterimol/B4: 4.79127  Sterimol/L: 19.1206 
 
 Surface and Volume Properties
  Accessible surface: 555.584  Positive charged surface: 246.236  Negative charged surface: 309.348  Volume: 294.25
  Hydrophobic surface: 529.436  Hydrophilic surface: 26.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.