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


NCID-ZINC01577491

 MMsINC code: MMs02235696
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1cc(ccc1)CC(NCC(O)c1cc(O)c(O)cc1)C
InChI:   InChI=1/C18H23NO4/c1-12(8-13-4-3-5-15(9-13)23-2)19-11-18(22)14-6-7-16(20)17(21)10-14/h3-7,9-10,12,18-22H,8,11H2,1-2H3/t12-,18-/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)=92.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.4059  SlogP: 2.45607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951852  Sterimol/B1: 2.17778  Sterimol/B2: 3.40713  Sterimol/B3: 4.24047
  Sterimol/B4: 9.4826  Sterimol/L: 14.9223 
 
 Surface and Volume Properties
  Accessible surface: 586.146  Positive charged surface: 393.889  Negative charged surface: 192.257  Volume: 317.25
  Hydrophobic surface: 427.776  Hydrophilic surface: 158.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02235697
NCID-ZINC01577491