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CHEMBRIDGE-ZINC02841137

 MMsINC code: MMs00724472
Type: Neutral
Formula: C20H16BrClO4
SMILES:   Brc1cc2c(OC(=O)C(C(=O)C)C2C(C(=O)c2ccc(Cl)cc2)C)cc1
InChI:   InChI=1/C20H16BrClO4/c1-10(19(24)12-3-6-14(22)7-4-12)17-15-9-13(21)5-8-16(15)26-20(25)18(17)11(2)23/h3-10,17-18H,1-2H3/t10-,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=90.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.701 g/mol  logS: -6.30402  SlogP: 4.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173368  Sterimol/B1: 2.0608  Sterimol/B2: 3.64772  Sterimol/B3: 4.69801
  Sterimol/B4: 9.10209  Sterimol/L: 16.037 
 
 Surface and Volume Properties
  Accessible surface: 598.588  Positive charged surface: 235.736  Negative charged surface: 362.852  Volume: 347.125
  Hydrophobic surface: 490.048  Hydrophilic surface: 108.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.