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


NCID-ZINC05120960

 MMsINC code: MMs02443176
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C)c1cc2CCC3=NC(CCC3c2cc1)(C(O)=O)C
InChI:   InChI=1/C16H19NO3/c1-16(15(18)19)8-7-13-12-5-4-11(20-2)9-10(12)3-6-14(13)17-16/h4-5,9,13H,3,6-8H2,1-2H3,(H,18,19)/t13-,16-/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)=86.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.71219  SlogP: 2.80307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109062  Sterimol/B1: 2.32373  Sterimol/B2: 3.62942  Sterimol/B3: 4.92648
  Sterimol/B4: 5.21569  Sterimol/L: 14.5734 
 
 Surface and Volume Properties
  Accessible surface: 487.395  Positive charged surface: 344.509  Negative charged surface: 142.886  Volume: 263.125
  Hydrophobic surface: 375.178  Hydrophilic surface: 112.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02443177
NCID-ZINC05120960