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


VITASM-ZINC04784094

 MMsINC code: MMs03965476
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)CCCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C15H21NO3/c1-12(10-11-13-6-3-2-4-7-13)16-14(17)8-5-9-15(18)19/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,17)(H,18,19)/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)=20.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.08291  SlogP: 2.37877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052647  Sterimol/B1: 2.21243  Sterimol/B2: 2.5513  Sterimol/B3: 4.19466
  Sterimol/B4: 7.23156  Sterimol/L: 18.1112 
 
 Surface and Volume Properties
  Accessible surface: 545.505  Positive charged surface: 356.215  Negative charged surface: 189.29  Volume: 270.25
  Hydrophobic surface: 391.203  Hydrophilic surface: 154.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03965477
VITASM-ZINC04784094