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


NCID-ZINC01574266

MMsINC code: MMs02233498

Type: Ionized
Formula: C16H13O3-
SMILES:   O=C(\C=C\c1c2c(ccc1)cccc2)CCC(=O)[O-]
InChI:   InChI=1/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/p-1/b9-8+

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)=47.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.277 g/mol  logS: -4.09362  SlogP: 1.9522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347277  Sterimol/B1: 2.93155  Sterimol/B2: 3.14858  Sterimol/B3: 3.70913
  Sterimol/B4: 7.01076  Sterimol/L: 16.1358 
 
 Surface and Volume Properties
  Accessible surface: 490.883  Positive charged surface: 254.576  Negative charged surface: 226.365  Volume: 249
  Hydrophobic surface: 362.137  Hydrophilic surface: 128.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02233497
NCID-ZINC01574266