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CHEMDIV-ZINC02030874

 MMsINC code: MMs00870004
Type: Neutral
Formula: C29H18Br2O
SMILES:   Brc1ccc(cc1)C=1C(=C(C(=O)C=1c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChI:   InChI=1/C29H18Br2O/c30-23-15-11-21(12-16-23)25-26(22-13-17-24(31)18-14-22)28(20-9-5-2-6-10-20)29(32)27(25)19-7-3-1-4-8-19/h1-18H

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Potential Energy
Epot(MMFF94)=126.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.27 g/mol  logS: -10.3731  SlogP: 8.3161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134988  Sterimol/B1: 2.59345  Sterimol/B2: 3.40121  Sterimol/B3: 3.83032
  Sterimol/B4: 9.71745  Sterimol/L: 15.5215 
 
 Surface and Volume Properties
  Accessible surface: 738.216  Positive charged surface: 306.788  Negative charged surface: 431.428  Volume: 454.25
  Hydrophobic surface: 703.425  Hydrophilic surface: 34.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.