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


AURORAFEINCHEMIE-ZINC04062895

 MMsINC code: MMs00465063
Type: Neutral
Formula: C18H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)C)c2)C(=CC1=O)CCCC
InChI:   InChI=1/C18H21NO6/c1-3-4-5-12-8-17(21)25-15-9-13(6-7-14(12)15)24-10-16(20)19-11(2)18(22)23/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)/t11-/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)=80.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -5.19306  SlogP: 2.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269336  Sterimol/B1: 2.22084  Sterimol/B2: 2.36476  Sterimol/B3: 4.02765
  Sterimol/B4: 9.39626  Sterimol/L: 17.929 
 
 Surface and Volume Properties
  Accessible surface: 626.312  Positive charged surface: 389.535  Negative charged surface: 236.777  Volume: 325
  Hydrophobic surface: 373.372  Hydrophilic surface: 252.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00465064
AURORAFEINCHEMIE-ZINC04062895