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PUBCHEM-ZINC02187114

 MMsINC code: MMs02883207
Type: Neutral
Formula: C30H18Br2O2
SMILES:   Brc1ccc(cc1)C(=O)C1c2c(c3c(c4c2cccc4)cccc3)C1C(=O)c1ccc(Br)c
c1
InChI:   InChI=1/C30H18Br2O2/c31-19-13-9-17(10-14-19)29(33)27-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26(25)28(27)30(34)18-11-15-20(32)16-12-18/h1-16,27-28H/t27-,28+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.28 g/mol  logS: -11.4879  SlogP: 8.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852877  Sterimol/B1: 3.23265  Sterimol/B2: 3.73541  Sterimol/B3: 3.75475
  Sterimol/B4: 8.89391  Sterimol/L: 15.9772 
 
 Surface and Volume Properties
  Accessible surface: 740.548  Positive charged surface: 264.14  Negative charged surface: 441.234  Volume: 461.875
  Hydrophobic surface: 710.268  Hydrophilic surface: 30.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.