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PUBCHEM-ZINC03748243

 MMsINC code: MMs03068750
Type: Ionized
Formula: C14H15N2O3-
SMILES:   O(CC)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])CC
InChI:   InChI=1/C14H16N2O3/c1-3-9-5-6-13(19-4-2)10(7-9)11-8-12(14(17)18)16-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -3.9656  SlogP: 1.40127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926141  Sterimol/B1: 2.21061  Sterimol/B2: 4.18211  Sterimol/B3: 5.19993
  Sterimol/B4: 6.21793  Sterimol/L: 13.3484 
 
 Surface and Volume Properties
  Accessible surface: 494.554  Positive charged surface: 296.475  Negative charged surface: 198.078  Volume: 251.375
  Hydrophobic surface: 302.501  Hydrophilic surface: 192.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03068749
PUBCHEM-ZINC03748243