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


ASINEX-ZINC03185145

 MMsINC code: MMs00287816
Type: Neutral
Formula: C14H17NO3
SMILES:   O(C(C)C)c1ccc(cc1)C1CCC(=O)NC1=O
InChI:   InChI=1/C14H17NO3/c1-9(2)18-11-5-3-10(4-6-11)12-7-8-13(16)15-14(12)17/h3-6,9,12H,7-8H2,1-2H3,(H,15,16,17)/t12-/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)=45.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.79168  SlogP: 1.994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792887  Sterimol/B1: 2.30732  Sterimol/B2: 3.3668  Sterimol/B3: 3.54177
  Sterimol/B4: 4.84159  Sterimol/L: 15.5254 
 
 Surface and Volume Properties
  Accessible surface: 472.356  Positive charged surface: 299.619  Negative charged surface: 172.737  Volume: 242.5
  Hydrophobic surface: 312.419  Hydrophilic surface: 159.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.