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CHEMSTAR-ZINC04520381

 MMsINC code: MMs01114239
Type: Neutral
Formula: C10H7Br2NO3
SMILES:   Brc1cc(oc1Br)\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C10H7Br2NO3/c1-2-15-10(14)6(5-13)3-7-4-8(11)9(12)16-7/h3-4H,2H2,1H3/b6-3-

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Potential Energy
Epot(MMFF94)=19.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.978 g/mol  logS: -5.23021  SlogP: 3.27468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115005  Sterimol/B1: 2.20099  Sterimol/B2: 4.32133  Sterimol/B3: 4.37863
  Sterimol/B4: 7.83999  Sterimol/L: 11.6102 
 
 Surface and Volume Properties
  Accessible surface: 472.328  Positive charged surface: 178.203  Negative charged surface: 294.125  Volume: 236.25
  Hydrophobic surface: 335.551  Hydrophilic surface: 136.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.