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


PUBCHEM-ZINC06358483

 MMsINC code: MMs03684888
Type: Ionized
Formula: C12H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CCCC1)C(CC)C
InChI:   InChI=1/C12H22N2O3/c1-3-8(2)10(11(15)16)14-12(17)13-9-6-4-5-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-,10+/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)=2.94632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.06251  SlogP: 0.3928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131428  Sterimol/B1: 2.39492  Sterimol/B2: 3.5069  Sterimol/B3: 3.76584
  Sterimol/B4: 7.42106  Sterimol/L: 12.9911 
 
 Surface and Volume Properties
  Accessible surface: 474.394  Positive charged surface: 317.607  Negative charged surface: 156.787  Volume: 245.125
  Hydrophobic surface: 319.246  Hydrophilic surface: 155.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03684887
PUBCHEM-ZINC06358483