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


PUBCHEM-ZINC03742201

 MMsINC code: MMs03067181
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1cc(ccc1)-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O
InChI:   InChI=1/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-17(11-18(22)23)16-9-8-12(2)13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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)=75.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.11281  SlogP: 4.47751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652633  Sterimol/B1: 2.68531  Sterimol/B2: 2.80753  Sterimol/B3: 4.89939
  Sterimol/B4: 8.35865  Sterimol/L: 17.254 
 
 Surface and Volume Properties
  Accessible surface: 595.023  Positive charged surface: 369.753  Negative charged surface: 221.741  Volume: 319.875
  Hydrophobic surface: 463.893  Hydrophilic surface: 131.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03067182
PUBCHEM-ZINC03742201