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AURORAFEINCHEMIE-ZINC02129888

 MMsINC code: MMs00451141
Type: Ionized
Formula: C19H24N3O6-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C1CCN(CC1)C(=O)C([NH3+])Cc1ccccc
1
InChI:   InChI=1/C19H25N3O6/c20-14(10-12-4-2-1-3-5-12)18(26)22-8-6-13(7-9-22)17(25)21-15(19(27)28)11-16(23)24/h1-5,13-15H,6-11,20H2,(H,21,25)(H,23,24)(H,27,28)/p-1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.416 g/mol  logS: -2.02939  SlogP: -3.54713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600919  Sterimol/B1: 3.36623  Sterimol/B2: 3.50458  Sterimol/B3: 4.18269
  Sterimol/B4: 7.88553  Sterimol/L: 19.0336 
 
 Surface and Volume Properties
  Accessible surface: 648.177  Positive charged surface: 385.16  Negative charged surface: 263.017  Volume: 360.75
  Hydrophobic surface: 370.304  Hydrophilic surface: 277.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00451140
AURORAFEINCHEMIE-ZINC02129888