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


CHEMDIV-ZINC06921108

 MMsINC code: MMs01063439
Type: Neutral
Formula: C16H15NO3
SMILES:   o1c2cc(n(c2cc1C)Cc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C16H15NO3/c1-10-3-5-12(6-4-10)9-17-13-7-11(2)20-15(13)8-14(17)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)

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)=49.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.81377  SlogP: 3.86404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106389  Sterimol/B1: 2.4715  Sterimol/B2: 2.63846  Sterimol/B3: 4.69582
  Sterimol/B4: 8.00722  Sterimol/L: 13.7232 
 
 Surface and Volume Properties
  Accessible surface: 499.551  Positive charged surface: 284.491  Negative charged surface: 215.061  Volume: 261.125
  Hydrophobic surface: 392.446  Hydrophilic surface: 107.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01063440
CHEMDIV-ZINC06921108