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NCID-ZINC04901207

 MMsINC code: MMs02415426
Type: Neutral
Formula: C17H12BrFO4
SMILES:   Brc1cc(F)cc(C(=O)\C(=C\c2cc3OCOc3cc2)\C)c1O
InChI:   InChI=1/C17H12BrFO4/c1-9(4-10-2-3-14-15(5-10)23-8-22-14)16(20)12-6-11(19)7-13(18)17(12)21/h2-7,21H,8H2,1H3/b9-4-

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Potential Energy
Epot(MMFF94)=104.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.181 g/mol  logS: -4.95898  SlogP: 4.3087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154104  Sterimol/B1: 2.22254  Sterimol/B2: 4.03159  Sterimol/B3: 4.22179
  Sterimol/B4: 9.20395  Sterimol/L: 11.9286 
 
 Surface and Volume Properties
  Accessible surface: 534.379  Positive charged surface: 257.908  Negative charged surface: 276.472  Volume: 293.25
  Hydrophobic surface: 432.353  Hydrophilic surface: 102.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.