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


NCID-ZINC01759078

 MMsINC code: MMs02366345
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C([NH3+])CC)CCC
InChI:   InChI=1/C7H17NO/c1-3-5-7(9)6(8)4-2/h6-7,9H,3-5,8H2,1-2H3/p+1/t6-,7+/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)=18.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.62815  SlogP: 0.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767332  Sterimol/B1: 2.69833  Sterimol/B2: 2.95295  Sterimol/B3: 3.06566
  Sterimol/B4: 4.07688  Sterimol/L: 12.3584 
 
 Surface and Volume Properties
  Accessible surface: 359.476  Positive charged surface: 291.539  Negative charged surface: 67.9364  Volume: 157.25
  Hydrophobic surface: 230.924  Hydrophilic surface: 128.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs02366344
NCID-ZINC01759078