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


ENAMINE-ZINC02113889

 MMsINC code: MMs01248042
Type: Neutral
Formula: C17H21NO4
SMILES:   O1C(CN(CC1C)CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C17H21NO4/c1-11-8-18(9-12(2)21-11)10-13-6-17(19)22-16-7-14(20-3)4-5-15(13)16/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/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)=99.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -3.67476  SlogP: 2.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148379  Sterimol/B1: 2.27559  Sterimol/B2: 3.15592  Sterimol/B3: 5.16181
  Sterimol/B4: 8.73613  Sterimol/L: 14.2461 
 
 Surface and Volume Properties
  Accessible surface: 528.987  Positive charged surface: 376.042  Negative charged surface: 152.944  Volume: 295.375
  Hydrophobic surface: 396.371  Hydrophilic surface: 132.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01248043
ENAMINE-ZINC02113889