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PUBCHEM-ZINC02753785

 MMsINC code: MMs02917195
Type: Neutral
Formula: C11H11Br2NO3
SMILES:   Brc1cc(Br)ccc1NC(=O)CCCC(O)=O
InChI:   InChI=1/C11H11Br2NO3/c12-7-4-5-9(8(13)6-7)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.021 g/mol  logS: -3.7292  SlogP: 3.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181589  Sterimol/B1: 2.55064  Sterimol/B2: 2.55391  Sterimol/B3: 2.83257
  Sterimol/B4: 6.76341  Sterimol/L: 16.8777 
 
 Surface and Volume Properties
  Accessible surface: 506.086  Positive charged surface: 212.854  Negative charged surface: 293.232  Volume: 251
  Hydrophobic surface: 376.758  Hydrophilic surface: 129.328
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02917196
PUBCHEM-ZINC02753785