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


NCID-ZINC04722822

 MMsINC code: MMs02397827
Type: Neutral
Formula: C20H25ClO2
SMILES:   ClC1=C2C(C3C(C4CCC(O)(C#C)C4(CC3)C)CC2)CCC1=O
InChI:   InChI=1/C20H25ClO2/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(22)18(15)21)13(14)8-10-19(16,20)2/h1,12-14,16,23H,4-11H2,2H3/t12-,13-,14-,16+,19+,20+/m1/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)=98.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.871 g/mol  logS: -5.07143  SlogP: 4.16791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154324  Sterimol/B1: 1.969  Sterimol/B2: 3.71849  Sterimol/B3: 5.08057
  Sterimol/B4: 6.89541  Sterimol/L: 14.2135 
 
 Surface and Volume Properties
  Accessible surface: 531.015  Positive charged surface: 317.106  Negative charged surface: 213.909  Volume: 321.75
  Hydrophobic surface: 433.867  Hydrophilic surface: 97.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.