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


ACDBLOCKS-ZINC03734425

 MMsINC code: MMs00001548
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCCC1
InChI:   InChI=1/C14H21NO3/c1-16-12-8-10(11-6-4-5-7-15-11)9-13(17-2)14(12)18-3/h8-9,11,15H,4-7H2,1-3H3/p+1/t11-/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)=63.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.00628  SlogP: 1.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116745  Sterimol/B1: 2.11383  Sterimol/B2: 3.15141  Sterimol/B3: 4.44871
  Sterimol/B4: 9.47575  Sterimol/L: 14.0866 
 
 Surface and Volume Properties
  Accessible surface: 507.003  Positive charged surface: 454.97  Negative charged surface: 52.033  Volume: 259.75
  Hydrophobic surface: 452.692  Hydrophilic surface: 54.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00001547
ACDBLOCKS-ZINC03734425