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NCID-ZINC01662707

 MMsINC code: MMs02299409
Type: Neutral
Formula: C16H12BrNO2
SMILES:   Brc1cc(ccc1)-c1onc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C16H12BrNO2/c1-10-5-6-15(19)13(7-10)14-9-16(20-18-14)11-3-2-4-12(17)8-11/h2-9,19H,1H3

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Potential Energy
Epot(MMFF94)=76.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.181 g/mol  logS: -6.02395  SlogP: 4.78512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438513  Sterimol/B1: 2.11831  Sterimol/B2: 2.5059  Sterimol/B3: 2.67609
  Sterimol/B4: 6.35911  Sterimol/L: 16.1784 
 
 Surface and Volume Properties
  Accessible surface: 525.835  Positive charged surface: 231.029  Negative charged surface: 294.806  Volume: 274
  Hydrophobic surface: 463.098  Hydrophilic surface: 62.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.