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


NCID-ZINC04556895

 MMsINC code: MMs02391238
Type: Ionized
Formula: C7H16NO3+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC
InChI:   InChI=1/C7H15NO3/c1-4-7(9)5(8)3-6(10-2)11-4/h4-7,9H,3,8H2,1-2H3/p+1/t4-,5+,6+,7+/m0/s1

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)=23.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.1012  SlogP: -1.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15691  Sterimol/B1: 2.18717  Sterimol/B2: 2.3914  Sterimol/B3: 3.81282
  Sterimol/B4: 5.97337  Sterimol/L: 10.4709 
 
 Surface and Volume Properties
  Accessible surface: 356.34  Positive charged surface: 306.438  Negative charged surface: 49.9022  Volume: 162.375
  Hydrophobic surface: 219.766  Hydrophilic surface: 136.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02391237
NCID-ZINC04556895