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


MAYBRIDGE-ZINC00119667

 MMsINC code: MMs02135034
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C([O-])C1N(CCC1)C(=O)C
InChI:   InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/p-1/t6-/m1/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)=34.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.47315  SlogP: -1.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176647  Sterimol/B1: 2.96935  Sterimol/B2: 3.45696  Sterimol/B3: 3.98004
  Sterimol/B4: 4.58834  Sterimol/L: 9.43289 
 
 Surface and Volume Properties
  Accessible surface: 333.336  Positive charged surface: 198.72  Negative charged surface: 134.616  Volume: 144
  Hydrophobic surface: 215.988  Hydrophilic surface: 117.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   
Parent related molecule:


MMs02135033
MAYBRIDGE-ZINC00119667