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


PUBCHEM-ZINC06548337

 MMsINC code: MMs03791450
Type: Neutral
Formula: C13H17NO3
SMILES:   OC1CCCCC1Nc1ccccc1C(O)=O
InChI:   InChI=1/C13H17NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-2,5-6,11-12,14-15H,3-4,7-8H2,(H,16,17)/t11-,12+/m0/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)=64.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.90412  SlogP: 2.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173342  Sterimol/B1: 3.44602  Sterimol/B2: 3.96696  Sterimol/B3: 4.19845
  Sterimol/B4: 6.32793  Sterimol/L: 12.0014 
 
 Surface and Volume Properties
  Accessible surface: 439.387  Positive charged surface: 297.068  Negative charged surface: 142.319  Volume: 226.75
  Hydrophobic surface: 309.027  Hydrophilic surface: 130.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03791451
PUBCHEM-ZINC06548337