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NCID-ZINC06041580

 MMsINC code: MMs02519774
Type: Neutral
Formula: C24H13BrCl2O4
SMILES:   Brc1c2c3c(cc1)C(OC(=O)c3ccc2)(c1cc(Cl)c(O)cc1)c1cc(Cl)c(O)cc
1
InChI:   InChI=1/C24H13BrCl2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.174 g/mol  logS: -9.13776  SlogP: 7.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341378  Sterimol/B1: 3.98814  Sterimol/B2: 4.11509  Sterimol/B3: 6.15516
  Sterimol/B4: 7.85088  Sterimol/L: 14.5226 
 
 Surface and Volume Properties
  Accessible surface: 655.939  Positive charged surface: 239.677  Negative charged surface: 407.606  Volume: 395.375
  Hydrophobic surface: 524.776  Hydrophilic surface: 131.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.