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


PUBCHEM-ZINC05731423

 MMsINC code: MMs03363378
Type: Ionized
Formula: C18H16NO3-
SMILES:   O=C1N(Cc2ccccc2)C(C(C1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C18H17NO3/c20-16-11-15(18(21)22)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,21,22)/p-1/t15-,17+/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)=32.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.33 g/mol  logS: -3.23645  SlogP: 1.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236952  Sterimol/B1: 3.51102  Sterimol/B2: 4.2102  Sterimol/B3: 4.77072
  Sterimol/B4: 6.61904  Sterimol/L: 13.3411 
 
 Surface and Volume Properties
  Accessible surface: 503.18  Positive charged surface: 263.873  Negative charged surface: 239.307  Volume: 285.875
  Hydrophobic surface: 399.129  Hydrophilic surface: 104.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03363377
PUBCHEM-ZINC05731423