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


PUBCHEM-ZINC03872131

 MMsINC code: MMs03081002
Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C)C1=CC=C2C(=CC1=O)C([NH2+]C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1/t15-/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)=134.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -3.74101  SlogP: 1.64317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220339  Sterimol/B1: 2.13211  Sterimol/B2: 2.33725  Sterimol/B3: 6.51686
  Sterimol/B4: 9.0144  Sterimol/L: 16.0361 
 
 Surface and Volume Properties
  Accessible surface: 629.052  Positive charged surface: 528.694  Negative charged surface: 100.358  Volume: 367.5
  Hydrophobic surface: 514.091  Hydrophilic surface: 114.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03081001
PUBCHEM-ZINC03872131