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


PUBCHEM-ZINC01017069

 MMsINC code: MMs02757711
Type: Neutral
Formula: C9H13NO3
SMILES:   o1cccc1C(=O)NC(CC)CO
InChI:   InChI=1/C9H13NO3/c1-2-7(6-11)10-9(12)8-4-3-5-13-8/h3-5,7,11H,2,6H2,1H3,(H,10,12)/t7-/m0/s1

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)=19.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.60902  SlogP: 0.7803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131467  Sterimol/B1: 2.19713  Sterimol/B2: 3.15812  Sterimol/B3: 3.67442
  Sterimol/B4: 6.07861  Sterimol/L: 12.0152 
 
 Surface and Volume Properties
  Accessible surface: 399.455  Positive charged surface: 254.85  Negative charged surface: 144.605  Volume: 179.25
  Hydrophobic surface: 285.812  Hydrophilic surface: 113.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.