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


NCID-ZINC04792343

 MMsINC code: MMs02406661
Type: Neutral
Formula: C17H20O4
SMILES:   O1C2C(CCc3c2c(C)c(OC(=O)C)cc3C)C(C)C1=O
InChI:   InChI=1/C17H20O4/c1-8-7-14(20-11(4)18)10(3)15-12(8)5-6-13-9(2)17(19)21-16(13)15/h7,9,13,16H,5-6H2,1-4H3/t9-,13-,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)=82.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -3.76247  SlogP: 3.12061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639847  Sterimol/B1: 1.969  Sterimol/B2: 3.06152  Sterimol/B3: 3.5948
  Sterimol/B4: 8.91606  Sterimol/L: 14.6759 
 
 Surface and Volume Properties
  Accessible surface: 508.267  Positive charged surface: 319.119  Negative charged surface: 189.148  Volume: 277.125
  Hydrophobic surface: 403.804  Hydrophilic surface: 104.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.