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


VITASM-ZINC04599735

 MMsINC code: MMs03953639
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CC(CC(=O)NCCC)C
InChI:   InChI=1/C9H17NO3/c1-3-4-10-8(11)5-7(2)6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/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)=8.16431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.76876  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426257  Sterimol/B1: 2.58242  Sterimol/B2: 3.12891  Sterimol/B3: 3.4331
  Sterimol/B4: 3.47888  Sterimol/L: 15.5069 
 
 Surface and Volume Properties
  Accessible surface: 419.408  Positive charged surface: 301.781  Negative charged surface: 117.627  Volume: 191.75
  Hydrophobic surface: 250.066  Hydrophilic surface: 169.342
 
 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


MMs03953640
VITASM-ZINC04599735