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CHEMBRIDGE-ZINC01056164

 MMsINC code: MMs00654838
Type: Neutral
Formula: C17H11BrClNO3
SMILES:   Brc1cc2C=C(C(=O)NCc3ccc(Cl)cc3)C(Oc2cc1)=O
InChI:   InChI=1/C17H11BrClNO3/c18-12-3-6-15-11(7-12)8-14(17(22)23-15)16(21)20-9-10-1-4-13(19)5-2-10/h1-8H,9H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=55.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.636 g/mol  logS: -6.54574  SlogP: 3.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429435  Sterimol/B1: 2.51647  Sterimol/B2: 4.05268  Sterimol/B3: 4.67464
  Sterimol/B4: 4.83191  Sterimol/L: 19.101 
 
 Surface and Volume Properties
  Accessible surface: 581.472  Positive charged surface: 231.671  Negative charged surface: 349.8  Volume: 306.875
  Hydrophobic surface: 482.968  Hydrophilic surface: 98.504
 
 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.