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


MICROSOURCE-ZINC03984016

 MMsINC code: MMs02189682
Type: Ionized
Formula: C20H27O4-
SMILES:   Oc1c(cc2c(c1O)C1(C(CC2)C(CCC1)(C)C)C(=O)[O-])C(C)C
InChI:   InChI=1/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/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)=64.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.432 g/mol  logS: -5.90791  SlogP: 2.98137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114895  Sterimol/B1: 3.38301  Sterimol/B2: 3.69229  Sterimol/B3: 4.88435
  Sterimol/B4: 5.28031  Sterimol/L: 14.6515 
 
 Surface and Volume Properties
  Accessible surface: 537.938  Positive charged surface: 371.06  Negative charged surface: 166.877  Volume: 328.75
  Hydrophobic surface: 376.052  Hydrophilic surface: 161.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02189681
MICROSOURCE-ZINC03984016