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


PUBCHEM-ZINC04096680

 MMsINC code: MMs03090021
Type: Neutral
Formula: C19H24O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C=O
InChI:   InChI=1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15+,16+,18+,19+/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)=104.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.12325  SlogP: 3.2664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204514  Sterimol/B1: 2.17061  Sterimol/B2: 3.95841  Sterimol/B3: 4.53699
  Sterimol/B4: 6.09844  Sterimol/L: 13.0628 
 
 Surface and Volume Properties
  Accessible surface: 479.914  Positive charged surface: 307.157  Negative charged surface: 172.757  Volume: 293.625
  Hydrophobic surface: 346.124  Hydrophilic surface: 133.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.