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


CHEMDIV-ZINC04197239

 MMsINC code: MMs00932386
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1ccc(cc1)C1N(C2CCCCC2)C(=O)CC1C(O)=O
InChI:   InChI=1/C18H23NO4/c1-23-14-9-7-12(8-10-14)17-15(18(21)22)11-16(20)19(17)13-5-3-2-4-6-13/h7-10,13,15,17H,2-6,11H2,1H3,(H,21,22)/t15-,17+/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)=46.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.72962  SlogP: 3.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194557  Sterimol/B1: 2.22548  Sterimol/B2: 3.14135  Sterimol/B3: 4.415
  Sterimol/B4: 10.3512  Sterimol/L: 12.4697 
 
 Surface and Volume Properties
  Accessible surface: 549.624  Positive charged surface: 392.017  Negative charged surface: 157.607  Volume: 305.375
  Hydrophobic surface: 425.288  Hydrophilic surface: 124.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00932387
CHEMDIV-ZINC04197239