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


NCID-ZINC01768066

 MMsINC code: MMs02370420
Type: Neutral
Formula: C17H21NO4
SMILES:   Oc1cc(ccc1O)C(O)CNC(Cc1ccc(O)cc1)C
InChI:   InChI=1/C17H21NO4/c1-11(8-12-2-5-14(19)6-3-12)18-10-17(22)13-4-7-15(20)16(21)9-13/h2-7,9,11,17-22H,8,10H2,1H3/t11-,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)=83.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -1.99357  SlogP: 2.15307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908126  Sterimol/B1: 1.99051  Sterimol/B2: 3.01059  Sterimol/B3: 4.06648
  Sterimol/B4: 8.60281  Sterimol/L: 15.1751 
 
 Surface and Volume Properties
  Accessible surface: 560.517  Positive charged surface: 362.387  Negative charged surface: 198.13  Volume: 296.5
  Hydrophobic surface: 352.365  Hydrophilic surface: 208.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02370421
NCID-ZINC01768066