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


PUBCHEM-ZINC05167266

 MMsINC code: MMs03219507
Type: Neutral
Formula: C20H25ClO3
SMILES:   ClC=1C2=CC(=O)CCC2C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C=1
InChI:   InChI=1/C20H25ClO3/c1-11(22)20(24)8-6-17-15-10-18(21)16-9-12(23)3-4-13(16)14(15)5-7-19(17,20)2/h9-10,13-15,17,24H,3-8H2,1-2H3/t13-,14-,15-,17+,19-,20-/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)=110.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.87 g/mol  logS: -3.96687  SlogP: 3.8997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132083  Sterimol/B1: 1.969  Sterimol/B2: 2.99711  Sterimol/B3: 4.85119
  Sterimol/B4: 7.70822  Sterimol/L: 14.8317 
 
 Surface and Volume Properties
  Accessible surface: 526.062  Positive charged surface: 304.409  Negative charged surface: 221.654  Volume: 327.25
  Hydrophobic surface: 411.451  Hydrophilic surface: 114.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.