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


PUBCHEM-ZINC02018387

 MMsINC code: MMs02854051
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1c2c(CC3N(C2)CCc2cc(OC)c(O)cc23)ccc1O
InChI:   InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/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)=111.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.76883  SlogP: 3.13234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347839  Sterimol/B1: 2.4264  Sterimol/B2: 3.7913  Sterimol/B3: 4.0259
  Sterimol/B4: 5.35332  Sterimol/L: 16.8701 
 
 Surface and Volume Properties
  Accessible surface: 558.068  Positive charged surface: 423.143  Negative charged surface: 134.924  Volume: 309.875
  Hydrophobic surface: 444.208  Hydrophilic surface: 113.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02854052
PUBCHEM-ZINC02018387