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


NANOSIN-ZINC03897434

 MMsINC code: MMs02203360
Type: Neutral
Formula: C12H16ClNO4
SMILES:   Clc1ccc(NC2OC(C)C(O)C(O)C2O)cc1
InChI:   InChI=1/C12H16ClNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9-,10-,11-,12+/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)=85.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.716 g/mol  logS: -1.80743  SlogP: 0.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182739  Sterimol/B1: 2.26704  Sterimol/B2: 3.2139  Sterimol/B3: 4.14638
  Sterimol/B4: 7.04011  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 463.048  Positive charged surface: 263.922  Negative charged surface: 199.126  Volume: 239.875
  Hydrophobic surface: 319.791  Hydrophilic surface: 143.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.