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


NANOSIN-ZINC01511130

 MMsINC code: MMs02196887
Type: Neutral
Formula: C14H21NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H21NO5/c1-7-3-4-9(5-8(7)2)15-14-13(19)12(18)11(17)10(6-16)20-14/h3-5,10-19H,6H2,1-2H3/t10-,11-,12+,13+,14+/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)=108.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.324 g/mol  logS: -1.49123  SlogP: -0.48476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159763  Sterimol/B1: 3.38073  Sterimol/B2: 4.80643  Sterimol/B3: 4.91898
  Sterimol/B4: 5.26067  Sterimol/L: 13.6741 
 
 Surface and Volume Properties
  Accessible surface: 520.929  Positive charged surface: 356.852  Negative charged surface: 164.077  Volume: 264.5
  Hydrophobic surface: 332.69  Hydrophilic surface: 188.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.