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PUBCHEM-ZINC02902072

 MMsINC code: MMs02956540
Type: Neutral
Formula: C15H9Br4NO3
SMILES:   Brc1c(C(=O)Nc2ccc(cc2)C)c(C(O)=O)c(Br)c(Br)c1Br
InChI:   InChI=1/C15H9Br4NO3/c1-6-2-4-7(5-3-6)20-14(21)8-9(15(22)23)11(17)13(19)12(18)10(8)16/h2-5H,1H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.857 g/mol  logS: -8.15975  SlogP: 5.99552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535612  Sterimol/B1: 3.23056  Sterimol/B2: 3.58006  Sterimol/B3: 5.10397
  Sterimol/B4: 5.61399  Sterimol/L: 16.6303 
 
 Surface and Volume Properties
  Accessible surface: 599.394  Positive charged surface: 189.113  Negative charged surface: 410.281  Volume: 346.375
  Hydrophobic surface: 498.194  Hydrophilic surface: 101.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02956541
PUBCHEM-ZINC02902072