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CHEMSTAR-ZINC04017424

 MMsINC code: MMs01088108
Type: Neutral
Formula: C12H13Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(CCC(O)=O)C3=O
InChI:   InChI=1/C12H13Br2NO4/c13-9-4-3-5(10(9)14)8-7(4)11(18)15(12(8)19)2-1-6(16)17/h4-5,7-10H,1-3H2,(H,16,17)/t4-,5+,7-,8+,9+,10-

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Potential Energy
Epot(MMFF94)=470.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.047 g/mol  logS: -2.42316  SlogP: 2.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154403  Sterimol/B1: 3.33476  Sterimol/B2: 3.91524  Sterimol/B3: 4.0514
  Sterimol/B4: 4.34589  Sterimol/L: 13.4726 
 
 Surface and Volume Properties
  Accessible surface: 433.162  Positive charged surface: 243.231  Negative charged surface: 189.931  Volume: 245.5
  Hydrophobic surface: 209.45  Hydrophilic surface: 223.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.