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


MDPI-ZINC03845518

 MMsINC code: MMs02178849
Type: Neutral
Formula: C16H13NO3
SMILES:   O1C(c2c(cccc2)C1=O)Cc1ccccc1C(=O)N
InChI:   InChI=1/C16H13NO3/c17-15(18)11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)16(19)20-14/h1-8,14H,9H2,(H2,17,18)/t14-/m1/s1

Download   format file 
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)=72.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -3.9705  SlogP: 2.33517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525581  Sterimol/B1: 2.58128  Sterimol/B2: 2.78124  Sterimol/B3: 3.60473
  Sterimol/B4: 7.11968  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 472.564  Positive charged surface: 260.737  Negative charged surface: 211.827  Volume: 248.375
  Hydrophobic surface: 331.679  Hydrophilic surface: 140.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.