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


AURORAFEINCHEMIE-ZINC02103340

 MMsINC code: MMs00449991
Type: Neutral
Formula: C20H21NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(C(O)=O)C)C1=O
InChI:   InChI=1/C20H21NO6/c1-9-8-26-17-11(3)18-15(7-14(9)17)10(2)13(20(25)27-18)5-6-16(22)21-12(4)19(23)24/h7-8,12H,5-6H2,1-4H3,(H,21,22)(H,23,24)/t12-/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)=80.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -5.13672  SlogP: 3.11164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401385  Sterimol/B1: 1.969  Sterimol/B2: 3.35675  Sterimol/B3: 3.9997
  Sterimol/B4: 8.13929  Sterimol/L: 19.3476 
 
 Surface and Volume Properties
  Accessible surface: 637.723  Positive charged surface: 374.815  Negative charged surface: 257.102  Volume: 341.75
  Hydrophobic surface: 430.578  Hydrophilic surface: 207.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00449992
AURORAFEINCHEMIE-ZINC02103340