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


IBS-ZINC04763483

 MMsINC code: MMs01891976
Type: Neutral
Formula: C13H14O4
SMILES:   OC(=O)C(CC(O)=O)c1ccc(cc1)C1CC1
InChI:   InChI=1/C13H14O4/c14-12(15)7-11(13(16)17)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15)(H,16,17)/t11-/m1/s1

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)=50.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.57039  SlogP: 2.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116246  Sterimol/B1: 2.20228  Sterimol/B2: 2.27019  Sterimol/B3: 4.84337
  Sterimol/B4: 4.90655  Sterimol/L: 13.931 
 
 Surface and Volume Properties
  Accessible surface: 448.581  Positive charged surface: 274.069  Negative charged surface: 174.513  Volume: 220.5
  Hydrophobic surface: 244.38  Hydrophilic surface: 204.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01891977
IBS-ZINC04763483