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


FDA-ZINC03831255

 MMsINC code: MMs01727181
Type: Neutral
Formula: C18H21NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(O)CCC2=O)C
InChI:   InChI=1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m0/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)=128.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.21234  SlogP: 1.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255647  Sterimol/B1: 2.19465  Sterimol/B2: 3.95943  Sterimol/B3: 4.19326
  Sterimol/B4: 7.9085  Sterimol/L: 13.0394 
 
 Surface and Volume Properties
  Accessible surface: 489.856  Positive charged surface: 377.992  Negative charged surface: 111.864  Volume: 290.375
  Hydrophobic surface: 395.186  Hydrophilic surface: 94.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01727182
FDA-ZINC03831255