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


CHEMBRIDGE-ZINC02703429

 MMsINC code: MMs00713618
Type: Neutral
Formula: C14H21NO3
SMILES:   O=C1C2(CCC(C)(C2(C)C)C1=O)C(=O)NC(C)C
InChI:   InChI=1/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)/t13-,14+/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)=69.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.60295  SlogP: 1.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175238  Sterimol/B1: 2.75401  Sterimol/B2: 3.0759  Sterimol/B3: 4.5752
  Sterimol/B4: 5.66321  Sterimol/L: 13.1696 
 
 Surface and Volume Properties
  Accessible surface: 455.97  Positive charged surface: 279.362  Negative charged surface: 176.608  Volume: 251.25
  Hydrophobic surface: 279.961  Hydrophilic surface: 176.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.