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


NCID-ZINC01672702

 MMsINC code: MMs02308745
Type: Neutral
Formula: C14H20ClNO3
SMILES:   ClCCNCC(O)c1ccc(cc1)CCC(OC)=O
InChI:   InChI=1/C14H20ClNO3/c1-19-14(18)7-4-11-2-5-12(6-3-11)13(17)10-16-9-8-15/h2-3,5-6,13,16-17H,4,7-10H2,1H3/t13-/m0/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)=54.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.771 g/mol  logS: -2.01324  SlogP: 1.74947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509367  Sterimol/B1: 3.29359  Sterimol/B2: 3.4248  Sterimol/B3: 3.86299
  Sterimol/B4: 5.56802  Sterimol/L: 18.6849 
 
 Surface and Volume Properties
  Accessible surface: 567.806  Positive charged surface: 371.873  Negative charged surface: 195.934  Volume: 276.25
  Hydrophobic surface: 393.223  Hydrophilic surface: 174.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.