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


LOPAC-ZINC02004213

 MMsINC code: MMs02125574
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1([NH3+])CC(CC1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/p-1/t4-,7+/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)=-4.66143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.28072  SlogP: -3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40548  Sterimol/B1: 2.5152  Sterimol/B2: 2.74071  Sterimol/B3: 4.02597
  Sterimol/B4: 4.81227  Sterimol/L: 9.96402 
 
 Surface and Volume Properties
  Accessible surface: 320.783  Positive charged surface: 180.059  Negative charged surface: 140.724  Volume: 145.875
  Hydrophobic surface: 132.883  Hydrophilic surface: 187.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02125573
LOPAC-ZINC02004213