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PUBCHEM-ZINC00259651

 MMsINC code: MMs02647130
Type: Neutral
Formula: C13H14N2O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(O)=O)cccc2
InChI:   InChI=1/C13H14N2O3/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0691 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: 0.0375021  Sterimol/B1: 2.91029  Sterimol/B2: 3.00717  Sterimol/B3: 4.0908
  Sterimol/B4: 5.11975  Sterimol/L: 14.0265 
 
 Surface and Volume Properties
  Accessible surface: 462.863  Positive charged surface: 305.125  Negative charged surface: 157.738  Volume: 227.75
  Hydrophobic surface: 324.594  Hydrophilic surface: 138.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02647131
PUBCHEM-ZINC00259651