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


PUBCHEM-ZINC02008977

 MMsINC code: MMs02847971
Type: Neutral
Formula: C15H15NO3
SMILES:   Oc1ccccc1C1NCC(O)c2c1ccc(O)c2
InChI:   InChI=1/C15H15NO3/c17-9-5-6-10-12(7-9)14(19)8-16-15(10)11-3-1-2-4-13(11)18/h1-7,14-19H,8H2/t14-,15+/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)=85.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.08924  SlogP: 2.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199632  Sterimol/B1: 2.44789  Sterimol/B2: 4.06589  Sterimol/B3: 5.45104
  Sterimol/B4: 5.90412  Sterimol/L: 11.8979 
 
 Surface and Volume Properties
  Accessible surface: 452.621  Positive charged surface: 280.475  Negative charged surface: 172.146  Volume: 241.75
  Hydrophobic surface: 314.214  Hydrophilic surface: 138.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02847972
PUBCHEM-ZINC02008977