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


PUBCHEM-ZINC03018338

 MMsINC code: MMs02980658
Type: Neutral
Formula: C10H18ClNO3
SMILES:   ClCCCC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/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)=30.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.711 g/mol  logS: -1.85389  SlogP: 1.6209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.084501  Sterimol/B1: 2.38933  Sterimol/B2: 2.59838  Sterimol/B3: 4.02559
  Sterimol/B4: 5.50074  Sterimol/L: 15.603 
 
 Surface and Volume Properties
  Accessible surface: 464.212  Positive charged surface: 288.022  Negative charged surface: 176.19  Volume: 222.375
  Hydrophobic surface: 244.848  Hydrophilic surface: 219.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02980659
PUBCHEM-ZINC03018338