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


NCID-ZINC04614572

 MMsINC code: MMs02392059
Type: Neutral
Formula: C14H21NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NC1CCCCC1
InChI:   InChI=1/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/t9-,10+,11+,12+/m1/s1

Download   format file 
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)=29.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.58691  SlogP: 1.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088955  Sterimol/B1: 3.44647  Sterimol/B2: 3.59465  Sterimol/B3: 4.13044
  Sterimol/B4: 4.92067  Sterimol/L: 13.7901 
 
 Surface and Volume Properties
  Accessible surface: 481.503  Positive charged surface: 348.156  Negative charged surface: 133.347  Volume: 255.875
  Hydrophobic surface: 336.949  Hydrophilic surface: 144.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02392060
NCID-ZINC04614572