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SIAL-ZINC02506181

 MMsINC code: MMs03914304
Type: Ionized
Formula: C20H19Br2O2-
SMILES:   Br\C(=C(\Br)/C(=O)[O-])\C(c1ccc(cc1)CC)c1ccc(cc1)CC
InChI:   InChI=1/C20H20Br2O2/c1-3-13-5-9-15(10-6-13)17(18(21)19(22)20(23)24)16-11-7-14(4-2)8-12-16/h5-12,17H,3-4H2,1-2H3,(H,23,24)/p-1/b19-18-

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Potential Energy
Epot(MMFF94)=69.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.178 g/mol  logS: -8.12092  SlogP: 4.91234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893078  Sterimol/B1: 2.8107  Sterimol/B2: 2.90637  Sterimol/B3: 5.7254
  Sterimol/B4: 9.53306  Sterimol/L: 15.8058 
 
 Surface and Volume Properties
  Accessible surface: 630.824  Positive charged surface: 294.193  Negative charged surface: 336.631  Volume: 365
  Hydrophobic surface: 519.815  Hydrophilic surface: 111.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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: 0
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MMs03914303
SIAL-ZINC02506181