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CHEMSTAR-ZINC03062936

 MMsINC code: MMs01082846
Type: Neutral
Formula: C25H18BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1cc(ccc1)C
InChI:   InChI=1/C25H18BrNO2/c1-14-7-6-8-15(13-14)27-23(28)21-20-16-9-2-4-11-18(16)25(26,22(21)24(27)29)19-12-5-3-10-17(19)20/h2-13,20-22H,1H3/t20-,21-,22-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=179.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.328 g/mol  logS: -6.81417  SlogP: 5.20972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187141  Sterimol/B1: 3.71579  Sterimol/B2: 5.31291  Sterimol/B3: 5.73247
  Sterimol/B4: 5.87639  Sterimol/L: 15.2009 
 
 Surface and Volume Properties
  Accessible surface: 617.785  Positive charged surface: 301.436  Negative charged surface: 316.35  Volume: 375.25
  Hydrophobic surface: 507.416  Hydrophilic surface: 110.369
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.