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


CHEMBRIDGE-ZINC02471185

 MMsINC code: MMs00709850
Type: Neutral
Formula: C18H27NO3
SMILES:   O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)CN(C1)CC(O)=O
InChI:   InChI=1/C18H27NO3/c1-17(2,3)13-7-12-9-19(10-15(20)21)11-22-16(12)14(8-13)18(4,5)6/h7-8H,9-11H2,1-6H3,(H,20,21)

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)=101.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -4.8826  SlogP: 3.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101628  Sterimol/B1: 1.969  Sterimol/B2: 3.63205  Sterimol/B3: 3.67917
  Sterimol/B4: 8.85235  Sterimol/L: 15.1225 
 
 Surface and Volume Properties
  Accessible surface: 557.428  Positive charged surface: 387.753  Negative charged surface: 169.674  Volume: 314.625
  Hydrophobic surface: 345.882  Hydrophilic surface: 211.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00709851
CHEMBRIDGE-ZINC02471185