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NANOSIN-ZINC00407910

 MMsINC code: MMs02192388
Type: Neutral
Formula: C12H6BrNO4
SMILES:   Brc1c2OC=C(C(=O)c2ccc1O)c1nocc1
InChI:   InChI=1/C12H6BrNO4/c13-10-9(15)2-1-6-11(16)7(5-17-12(6)10)8-3-4-18-14-8/h1-5,15H

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Potential Energy
Epot(MMFF94)=73.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.087 g/mol  logS: -3.78699  SlogP: 2.7589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00245744  Sterimol/B1: 2.20239  Sterimol/B2: 2.24426  Sterimol/B3: 2.53949
  Sterimol/B4: 6.72764  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 442.475  Positive charged surface: 166.243  Negative charged surface: 276.232  Volume: 222.375
  Hydrophobic surface: 335.323  Hydrophilic surface: 107.152
 
 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.