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


PUBCHEM-ZINC03608877

 MMsINC code: MMs03021065
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1cc(ccc1)CCNC
InChI:   InChI=1/C9H13NO/c1-10-6-5-8-3-2-4-9(11)7-8/h2-4,7,10-11H,5-6H2,1H3

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)=25.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -0.8249  SlogP: 1.15407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811678  Sterimol/B1: 2.11876  Sterimol/B2: 3.45497  Sterimol/B3: 3.79975
  Sterimol/B4: 4.2859  Sterimol/L: 12.2749 
 
 Surface and Volume Properties
  Accessible surface: 374.12  Positive charged surface: 275.089  Negative charged surface: 99.0307  Volume: 165.75
  Hydrophobic surface: 297.136  Hydrophilic surface: 76.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03021066
PUBCHEM-ZINC03608877