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PUBCHEM-ZINC03748334

 MMsINC code: MMs03068820
Type: Ionized
Formula: C18H17N2O4-
SMILES:   O(CC)c1cc(OCC)c2c(cccc2)c1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C18H18N2O4/c1-3-23-15-10-16(24-4-2)17(12-8-6-5-7-11(12)15)13-9-14(18(21)22)20-19-13/h5-10H,3-4H2,1-2H3,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.344 g/mol  logS: -5.23193  SlogP: 2.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041193  Sterimol/B1: 3.28365  Sterimol/B2: 3.45029  Sterimol/B3: 5.49907
  Sterimol/B4: 7.70406  Sterimol/L: 15.9181 
 
 Surface and Volume Properties
  Accessible surface: 579.678  Positive charged surface: 346.672  Negative charged surface: 222.186  Volume: 306.875
  Hydrophobic surface: 388.105  Hydrophilic surface: 191.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03068819
PUBCHEM-ZINC03748334