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


PUBCHEM-ZINC04096445

 MMsINC code: MMs03089921
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(O)C
InChI:   InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/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)=165.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.58874  SlogP: 3.6302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132624  Sterimol/B1: 3.48534  Sterimol/B2: 3.59172  Sterimol/B3: 4.03522
  Sterimol/B4: 5.13868  Sterimol/L: 15.9017 
 
 Surface and Volume Properties
  Accessible surface: 524.732  Positive charged surface: 354.875  Negative charged surface: 169.856  Volume: 334.125
  Hydrophobic surface: 378.182  Hydrophilic surface: 146.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.