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


PUBCHEM-ZINC00395690

 MMsINC code: MMs02673181
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C(C)c1ccc(cc1)CCC(C)C
InChI:   InChI=1/C14H20O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/t11-/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)=39.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -4.15232  SlogP: 3.46327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821168  Sterimol/B1: 2.51842  Sterimol/B2: 2.80742  Sterimol/B3: 4.30243
  Sterimol/B4: 4.55495  Sterimol/L: 15.2026 
 
 Surface and Volume Properties
  Accessible surface: 478.275  Positive charged surface: 318.842  Negative charged surface: 159.433  Volume: 240.75
  Hydrophobic surface: 332.863  Hydrophilic surface: 145.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02673182
PUBCHEM-ZINC00395690