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


PUBCHEM-ZINC01350109

 MMsINC code: MMs02798463
Type: Neutral
Formula: C19H23NO4
SMILES:   o1cccc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H23NO4/c1-2-23-15-10-8-14(9-11-15)18(17-7-5-13-24-17)20-12-4-3-6-16(20)19(21)22/h5,7-11,13,16,18H,2-4,6,12H2,1H3,(H,21,22)/t16-,18-/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)=102.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.90338  SlogP: 3.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213245  Sterimol/B1: 3.96145  Sterimol/B2: 4.44746  Sterimol/B3: 5.65325
  Sterimol/B4: 6.97776  Sterimol/L: 14.5347 
 
 Surface and Volume Properties
  Accessible surface: 581.527  Positive charged surface: 375.982  Negative charged surface: 205.545  Volume: 320.75
  Hydrophobic surface: 476.071  Hydrophilic surface: 105.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.