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ASINEX-ZINC00251635

 MMsINC code: MMs00099799
Type: Neutral
Formula: C11H11BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C11H11BrN2O3/c12-8-4-7(5-13-6-8)10(15)14-3-1-2-9(14)11(16)17/h4-6,9H,1-3H2,(H,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.124 g/mol  logS: -1.80549  SlogP: 1.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097056  Sterimol/B1: 3.12537  Sterimol/B2: 3.6915  Sterimol/B3: 4.05738
  Sterimol/B4: 4.43165  Sterimol/L: 12.4919 
 
 Surface and Volume Properties
  Accessible surface: 447.826  Positive charged surface: 251.283  Negative charged surface: 196.543  Volume: 226
  Hydrophobic surface: 318.177  Hydrophilic surface: 129.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00099800
ASINEX-ZINC00251635