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


PUBCHEM-ZINC05043041

 MMsINC code: MMs03192397
Type: Neutral
Formula: C16H25NO3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NC1CCCCC1C
InChI:   InChI=1/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/t9-,10+,11-,12-,13+,14-/m0/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)=86.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.94082  SlogP: 2.4282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10307  Sterimol/B1: 2.19237  Sterimol/B2: 3.31405  Sterimol/B3: 3.53605
  Sterimol/B4: 6.9825  Sterimol/L: 13.5009 
 
 Surface and Volume Properties
  Accessible surface: 491.225  Positive charged surface: 370.319  Negative charged surface: 120.906  Volume: 276.375
  Hydrophobic surface: 395.197  Hydrophilic surface: 96.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03192398
PUBCHEM-ZINC05043041