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


NCID-ZINC04962110

 MMsINC code: MMs02418770
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15+,16-,17-,18-,19+/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)=128.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.21242  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131111  Sterimol/B1: 2.21214  Sterimol/B2: 3.27581  Sterimol/B3: 5.46608
  Sterimol/B4: 5.71452  Sterimol/L: 14.6309 
 
 Surface and Volume Properties
  Accessible surface: 505.736  Positive charged surface: 383.613  Negative charged surface: 122.123  Volume: 309.75
  Hydrophobic surface: 333.419  Hydrophilic surface: 172.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.