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


NCID-ZINC04962979

 MMsINC code: MMs02419597
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C(N)CC1CC=CC=C1
InChI:   InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7-,8+/m1/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)=37.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.59184  SlogP: 0.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269864  Sterimol/B1: 2.38556  Sterimol/B2: 2.70461  Sterimol/B3: 4.61753
  Sterimol/B4: 4.96458  Sterimol/L: 10.0908 
 
 Surface and Volume Properties
  Accessible surface: 361.21  Positive charged surface: 230.635  Negative charged surface: 130.575  Volume: 168.875
  Hydrophobic surface: 196.284  Hydrophilic surface: 164.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.