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CHEMDIV-ZINC03028889

 MMsINC code: MMs00904854
Type: Neutral
Formula: C13H14N2O3
SMILES:   o1c2c(nc1N1CCC(CC1)C(O)=O)cccc2
InChI:   InChI=1/C13H14N2O3/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.84874  SlogP: 2.1288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316529  Sterimol/B1: 2.95083  Sterimol/B2: 2.9776  Sterimol/B3: 3.20366
  Sterimol/B4: 4.53547  Sterimol/L: 15.5207 
 
 Surface and Volume Properties
  Accessible surface: 463.926  Positive charged surface: 308.816  Negative charged surface: 155.11  Volume: 224.875
  Hydrophobic surface: 323.2  Hydrophilic surface: 140.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00904855
CHEMDIV-ZINC03028889