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AURORAFEINCHEMIE-ZINC02552061

 MMsINC code: MMs00454476
Type: Neutral
Formula: C15H10BrNO2
SMILES:   BrC=1C(=O)N(c2c(cccc2)C=1O)c1ccccc1
InChI:   InChI=1/C15H10BrNO2/c16-13-14(18)11-8-4-5-9-12(11)17(15(13)19)10-6-2-1-3-7-10/h1-9,18H

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Potential Energy
Epot(MMFF94)=93.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.154 g/mol  logS: -4.76622  SlogP: 4.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108863  Sterimol/B1: 3.6223  Sterimol/B2: 3.6239  Sterimol/B3: 5.125
  Sterimol/B4: 6.35761  Sterimol/L: 12.4712 
 
 Surface and Volume Properties
  Accessible surface: 469.309  Positive charged surface: 214.419  Negative charged surface: 254.89  Volume: 251.875
  Hydrophobic surface: 409.441  Hydrophilic surface: 59.868
 
 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.