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CHEMDIV-ZINC02483577

 MMsINC code: MMs00880303
Type: Neutral
Formula: C11H13BrN2O3
SMILES:   Brc1ccc(nc1)NC(=O)CCCCC(O)=O
InChI:   InChI=1/C11H13BrN2O3/c12-8-5-6-9(13-7-8)14-10(15)3-1-2-4-11(16)17/h5-7H,1-4H2,(H,16,17)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=22.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.14 g/mol  logS: -1.8937  SlogP: 2.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128699  Sterimol/B1: 2.30069  Sterimol/B2: 2.53206  Sterimol/B3: 3.16188
  Sterimol/B4: 4.68274  Sterimol/L: 18.1774 
 
 Surface and Volume Properties
  Accessible surface: 502.793  Positive charged surface: 289.105  Negative charged surface: 213.688  Volume: 239.625
  Hydrophobic surface: 344.411  Hydrophilic surface: 158.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00880304
CHEMDIV-ZINC02483577