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


IBS-ZINC02100643

 MMsINC code: MMs01784934
Type: Neutral
Formula: C20H25NO6
SMILES:   OC1C2(C(CC1O)C1C=C(NOCC(O)=O)c3cc(O)ccc3C1CC2)C
InChI:   InChI=1/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6-7,12-13,15,17,19,21-23,26H,4-5,8-9H2,1H3,(H,24,25)/t12-,13+,15+,17-,19+,20-/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)=130.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -2.69778  SlogP: 1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135469  Sterimol/B1: 3.60096  Sterimol/B2: 3.72155  Sterimol/B3: 3.75336
  Sterimol/B4: 10.3255  Sterimol/L: 13.6467 
 
 Surface and Volume Properties
  Accessible surface: 582.256  Positive charged surface: 408.32  Negative charged surface: 173.935  Volume: 340.375
  Hydrophobic surface: 332.003  Hydrophilic surface: 250.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01784935
IBS-ZINC02100643