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


CHEMBLOCK-ZINC03122296

 MMsINC code: MMs00536940
Type: Neutral
Formula: C20H32O3
SMILES:   O(CCCC(O)=O)c1ccc(cc1CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C20H32O3/c1-19(2,3)13-15-9-10-17(23-11-7-8-18(21)22)16(12-15)14-20(4,5)6/h9-10,12H,7-8,11,13-14H2,1-6H3,(H,21,22)

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)=78.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -6.27094  SlogP: 5.10734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728662  Sterimol/B1: 2.31579  Sterimol/B2: 4.4513  Sterimol/B3: 4.80562
  Sterimol/B4: 6.64895  Sterimol/L: 17.4563 
 
 Surface and Volume Properties
  Accessible surface: 611.523  Positive charged surface: 422.535  Negative charged surface: 188.988  Volume: 349.125
  Hydrophobic surface: 414.479  Hydrophilic surface: 197.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00536941
CHEMBLOCK-ZINC03122296