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NCID-ZINC01734596

 MMsINC code: MMs02356888
Type: Neutral
Formula: C9H7BrCl2O2
SMILES:   BrC(Cl)(C(Cl)c1ccccc1)C(O)=O
InChI:   InChI=1/C9H7BrCl2O2/c10-9(12,8(13)14)7(11)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=66.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.963 g/mol  logS: -4.03433  SlogP: 3.8965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917218  Sterimol/B1: 3.65035  Sterimol/B2: 4.03976  Sterimol/B3: 4.10325
  Sterimol/B4: 4.4968  Sterimol/L: 12.1356 
 
 Surface and Volume Properties
  Accessible surface: 402.944  Positive charged surface: 132.225  Negative charged surface: 270.719  Volume: 206.25
  Hydrophobic surface: 167.542  Hydrophilic surface: 235.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02356889
NCID-ZINC01734596