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


CHEMDIV-ZINC01511133

 MMsINC code: MMs00867081
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)=102.851 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: 0.0869035  Sterimol/B1: 2.52221  Sterimol/B2: 4.10411  Sterimol/B3: 4.37412
  Sterimol/B4: 5.47344  Sterimol/L: 14.4698 
 
 Surface and Volume Properties
  Accessible surface: 520.441  Positive charged surface: 361.925  Negative charged surface: 158.516  Volume: 265.5
  Hydrophobic surface: 334.972  Hydrophilic surface: 185.469
 
 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.