logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05132136

 MMsINC code: MMs03207094
Type: Ionized
Formula: C15H19NO6-2
SMILES:   O=C([O-])C1[NH2+]CC(/C(=C/C\C=C(/C(=O)[O-])\C)/C)C1CC(=O)[O-
]
InChI:   InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5-/t10-,11+,13-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=43.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.318 g/mol  logS: -1.83334  SlogP: -3.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232316  Sterimol/B1: 2.29903  Sterimol/B2: 3.80812  Sterimol/B3: 6.22413
  Sterimol/B4: 7.41066  Sterimol/L: 13.162 
 
 Surface and Volume Properties
  Accessible surface: 529.105  Positive charged surface: 277.381  Negative charged surface: 251.724  Volume: 286.375
  Hydrophobic surface: 230.175  Hydrophilic surface: 298.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03207093
PUBCHEM-ZINC05132136