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PUBCHEM-ZINC06303462

 MMsINC code: MMs03668314
Type: Ionized
Formula: C18H19N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CC(=O)[O-])/CCCC1=O
InChI:   InChI=1/C18H20N2O6/c21-12-4-1-3-10(19-9-16(24)25)17(12)14(23)8-7-11-18-13(22)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/p-1/b19-10-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -2.04253  SlogP: 0.25534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10566  Sterimol/B1: 2.95284  Sterimol/B2: 3.94374  Sterimol/B3: 5.18752
  Sterimol/B4: 5.79611  Sterimol/L: 16.2928 
 
 Surface and Volume Properties
  Accessible surface: 565.888  Positive charged surface: 323.529  Negative charged surface: 242.359  Volume: 320.25
  Hydrophobic surface: 370.505  Hydrophilic surface: 195.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03668311
PUBCHEM-ZINC06303462