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


NCID-ZINC01560164

 MMsINC code: MMs02222650
Type: Ionized
Formula: C18H24NO3+
SMILES:   Oc1c2c(C=CC3CCC(=O)CC23CC[NH+](C)C)ccc1O
InChI:   InChI=1/C18H23NO3/c1-19(2)10-9-18-11-14(20)7-6-13(18)5-3-12-4-8-15(21)17(22)16(12)18/h3-5,8,13,21-22H,6-7,9-11H2,1-2H3/p+1/t13-,18-/m1/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)=62.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -1.66435  SlogP: 1.2662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.465425  Sterimol/B1: 3.81336  Sterimol/B2: 4.98955  Sterimol/B3: 5.99666
  Sterimol/B4: 6.24689  Sterimol/L: 11.0281 
 
 Surface and Volume Properties
  Accessible surface: 523.927  Positive charged surface: 385.625  Negative charged surface: 138.302  Volume: 305.375
  Hydrophobic surface: 354.502  Hydrophilic surface: 169.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02222649
NCID-ZINC01560164