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


PUBCHEM-ZINC00115527

 MMsINC code: MMs02633535
Type: Neutral
Formula: C12H11NO3
SMILES:   o1c(cnc1CCC(O)=O)-c1ccccc1
InChI:   InChI=1/C12H11NO3/c14-12(15)7-6-11-13-8-10(16-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)

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)=25.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.3392  SlogP: 2.35877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339878  Sterimol/B1: 2.80044  Sterimol/B2: 3.16004  Sterimol/B3: 3.42288
  Sterimol/B4: 5.03915  Sterimol/L: 15.1972 
 
 Surface and Volume Properties
  Accessible surface: 443.848  Positive charged surface: 274.123  Negative charged surface: 169.725  Volume: 205.625
  Hydrophobic surface: 315.929  Hydrophilic surface: 127.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02633536
PUBCHEM-ZINC00115527