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


PUBCHEM-ZINC05967242

 MMsINC code: MMs03467032
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C1N(C)C(CC1)CC(=O)[O-]
InChI:   InChI=1/C7H11NO3/c1-8-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/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)=0.0811138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.02786  SlogP: -1.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251426  Sterimol/B1: 2.19061  Sterimol/B2: 3.01335  Sterimol/B3: 3.14394
  Sterimol/B4: 5.97365  Sterimol/L: 9.96181 
 
 Surface and Volume Properties
  Accessible surface: 332.384  Positive charged surface: 210.572  Negative charged surface: 121.812  Volume: 147.375
  Hydrophobic surface: 195.128  Hydrophilic surface: 137.256
 
 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:


MMs03467031
PUBCHEM-ZINC05967242