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MAYBRIDGE-ZINC00139744

 MMsINC code: MMs02139177
Type: Neutral
Formula: C13H18N2O3
SMILES:   O1C(CN(CC1C)c1ccc(N)cc1C(O)=O)C
InChI:   InChI=1/C13H18N2O3/c1-8-6-15(7-9(2)18-8)12-4-3-10(14)5-11(12)13(16)17/h3-5,8-9H,6-7,14H2,1-2H3,(H,16,17)/t8-,9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.94847  SlogP: 1.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256428  Sterimol/B1: 2.45258  Sterimol/B2: 2.45514  Sterimol/B3: 6.2739
  Sterimol/B4: 6.52837  Sterimol/L: 12.7798 
 
 Surface and Volume Properties
  Accessible surface: 474.828  Positive charged surface: 338.445  Negative charged surface: 136.383  Volume: 243.125
  Hydrophobic surface: 275.922  Hydrophilic surface: 198.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02139178
MAYBRIDGE-ZINC00139744