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


NCID-ZINC01609708

 MMsINC code: MMs02260758
Type: Neutral
Formula: C18H20O4
SMILES:   O(C)c1cc2c(cc1)C(=O)C=C1C(CCCC12C)(C(O)=O)C
InChI:   InChI=1/C18H20O4/c1-17-7-4-8-18(2,16(20)21)15(17)10-14(19)12-6-5-11(22-3)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/t17-,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)=129.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.47782  SlogP: 3.3504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157712  Sterimol/B1: 2.09649  Sterimol/B2: 4.9892  Sterimol/B3: 5.02958
  Sterimol/B4: 6.24269  Sterimol/L: 14.8333 
 
 Surface and Volume Properties
  Accessible surface: 497.048  Positive charged surface: 321.81  Negative charged surface: 175.238  Volume: 285.375
  Hydrophobic surface: 342.606  Hydrophilic surface: 154.442
 
 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


MMs02260759
NCID-ZINC01609708