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


NCID-ZINC01708529

 MMsINC code: MMs02336344
Type: Neutral
Formula: C17H19NO6
SMILES:   O1c2cc(ccc2OC1)C12CC(O)CCC1NC(=O)C2C(OC)=O
InChI:   InChI=1/C17H19NO6/c1-22-16(21)14-15(20)18-13-5-3-10(19)7-17(13,14)9-2-4-11-12(6-9)24-8-23-11/h2,4,6,10,13-14,19H,3,5,7-8H2,1H3,(H,18,20)/t10-,13-,14-,17-/m1/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)=93.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -2.1618  SlogP: 0.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27517  Sterimol/B1: 2.49604  Sterimol/B2: 2.72601  Sterimol/B3: 5.55735
  Sterimol/B4: 8.03453  Sterimol/L: 12.8373 
 
 Surface and Volume Properties
  Accessible surface: 509.348  Positive charged surface: 378.205  Negative charged surface: 131.143  Volume: 292.5
  Hydrophobic surface: 325.591  Hydrophilic surface: 183.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.