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


PUBCHEM-ZINC04102374

 MMsINC code: MMs03091840
Type: Neutral
Formula: C17H19NO3
SMILES:   O(C)c1cc2c(cc1O)CN(CC2c1ccc(O)cc1)C
InChI:   InChI=1/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/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)=92.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.40914  SlogP: 2.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151517  Sterimol/B1: 2.265  Sterimol/B2: 3.35793  Sterimol/B3: 4.45071
  Sterimol/B4: 8.9684  Sterimol/L: 12.7098 
 
 Surface and Volume Properties
  Accessible surface: 513.951  Positive charged surface: 386.818  Negative charged surface: 127.133  Volume: 281
  Hydrophobic surface: 397.105  Hydrophilic surface: 116.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03091841
PUBCHEM-ZINC04102374