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


ASINEX-ZINC02387725

 MMsINC code: MMs00270724
Type: Ionized
Formula: C10H10NO3-
SMILES:   Oc1nc2CCCCc2cc1C(=O)[O-]
InChI:   InChI=1/C10H11NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h5H,1-4H2,(H,11,12)(H,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=-4.06711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -1.39471  SlogP: 0.02944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480363  Sterimol/B1: 2.72125  Sterimol/B2: 2.90506  Sterimol/B3: 2.92879
  Sterimol/B4: 4.99768  Sterimol/L: 11.5445 
 
 Surface and Volume Properties
  Accessible surface: 362.608  Positive charged surface: 215.735  Negative charged surface: 146.874  Volume: 172.5
  Hydrophobic surface: 216.77  Hydrophilic surface: 145.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00270723
ASINEX-ZINC02387725