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CHEMBLOCK-ZINC00051569

 MMsINC code: MMs00489308
Type: Neutral
Formula: C11H14N2O3
SMILES:   O1CCN(CC1)c1ccc(cc1N)C(O)=O
InChI:   InChI=1/C11H14N2O3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.29405  SlogP: 0.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116711  Sterimol/B1: 2.45494  Sterimol/B2: 3.55277  Sterimol/B3: 3.60929
  Sterimol/B4: 5.87546  Sterimol/L: 12.8939 
 
 Surface and Volume Properties
  Accessible surface: 416.662  Positive charged surface: 306.721  Negative charged surface: 109.941  Volume: 208
  Hydrophobic surface: 249.972  Hydrophilic surface: 166.69
 
 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


MMs00489309
CHEMBLOCK-ZINC00051569