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


NCID-ZINC01654671

 MMsINC code: MMs02293341
Type: Neutral
Formula: C21H30O3
SMILES:   OC1C2C3CC(=O)C(CC)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C21H30O3/c1-4-14-17(23)11-16-19-15(6-8-21(14,16)3)20(2)7-5-13(22)9-12(20)10-18(19)24/h9,14-16,18-19,24H,4-8,10-11H2,1-3H3/t14-,15-,16-,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)=119.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.04404  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112619  Sterimol/B1: 3.38554  Sterimol/B2: 3.46911  Sterimol/B3: 3.8165
  Sterimol/B4: 5.06455  Sterimol/L: 15.7979 
 
 Surface and Volume Properties
  Accessible surface: 525.051  Positive charged surface: 353.763  Negative charged surface: 171.288  Volume: 332
  Hydrophobic surface: 361.651  Hydrophilic surface: 163.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.