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


NCID-ZINC01598629

 MMsINC code: MMs02252114
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)C1CN(O)c2c(cccc2)C1c1ccccc1
InChI:   InChI=1/C16H15NO3/c18-16(19)13-10-17(20)14-9-5-4-8-12(14)15(13)11-6-2-1-3-7-11/h1-9,13,15,20H,10H2,(H,18,19)/t13-,15-/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)=95.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -2.56338  SlogP: 2.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160654  Sterimol/B1: 3.40102  Sterimol/B2: 4.08288  Sterimol/B3: 4.25077
  Sterimol/B4: 7.26866  Sterimol/L: 12.0789 
 
 Surface and Volume Properties
  Accessible surface: 462.422  Positive charged surface: 269.337  Negative charged surface: 193.085  Volume: 253.875
  Hydrophobic surface: 332.57  Hydrophilic surface: 129.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02252115
NCID-ZINC01598629