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


NCID-ZINC01674287

 MMsINC code: MMs02309915
Type: Ionized
Formula: C10H15NO2
SMILES:   O=C([O-])C=1C2[N+](C(CC=1)CC2)(C)C
InChI:   InChI=1/C10H15NO2/c1-11(2)7-3-5-8(10(12)13)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m0/s1

Download   format file 
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)=20.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.71289  SlogP: -0.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.624669  Sterimol/B1: 3.24885  Sterimol/B2: 3.82371  Sterimol/B3: 4.00516
  Sterimol/B4: 5.16147  Sterimol/L: 10.1731 
 
 Surface and Volume Properties
  Accessible surface: 356.436  Positive charged surface: 262.197  Negative charged surface: 94.2397  Volume: 183.875
  Hydrophobic surface: 230.806  Hydrophilic surface: 125.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02309914
NCID-ZINC01674287