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


VITASM-ZINC04674748

 MMsINC code: MMs03954934
Type: Neutral
Formula: C14H25NO4
SMILES:   O(C(C)C)CCCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C14H25NO4/c1-10(2)19-9-5-8-15-13(16)11-6-3-4-7-12(11)14(17)18/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/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)=23.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.357 g/mol  logS: -1.85356  SlogP: 1.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516923  Sterimol/B1: 3.40044  Sterimol/B2: 3.53053  Sterimol/B3: 3.84143
  Sterimol/B4: 5.88536  Sterimol/L: 15.8154 
 
 Surface and Volume Properties
  Accessible surface: 544.213  Positive charged surface: 409.043  Negative charged surface: 135.169  Volume: 274.875
  Hydrophobic surface: 388.064  Hydrophilic surface: 156.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03954935
VITASM-ZINC04674748