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


PUBCHEM-ZINC05575033

 MMsINC code: MMs03311337
Type: Neutral
Formula: C18H26O3
SMILES:   O1CCC(CC1(CC)C)C(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)/t15-,16+,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)=67.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -3.27369  SlogP: 4.14862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132449  Sterimol/B1: 2.51565  Sterimol/B2: 2.98863  Sterimol/B3: 4.91392
  Sterimol/B4: 7.58933  Sterimol/L: 14.5637 
 
 Surface and Volume Properties
  Accessible surface: 536.488  Positive charged surface: 367.842  Negative charged surface: 168.647  Volume: 302.375
  Hydrophobic surface: 406.255  Hydrophilic surface: 130.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03311338
PUBCHEM-ZINC05575033