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


MDPI-ZINC03844240

 MMsINC code: MMs02177491
Type: Neutral
Formula: C19H20O5
SMILES:   O(C)c1ccc(cc1)C(C(=O)c1ccc(OC)cc1)CCC(O)=O
InChI:   InChI=1/C19H20O5/c1-23-15-7-3-13(4-8-15)17(11-12-18(20)21)19(22)14-5-9-16(24-2)10-6-14/h3-10,17H,11-12H2,1-2H3,(H,20,21)/t17-/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)=105.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.57401  SlogP: 3.5351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905895  Sterimol/B1: 3.3677  Sterimol/B2: 3.40341  Sterimol/B3: 4.62533
  Sterimol/B4: 7.08874  Sterimol/L: 18.1656 
 
 Surface and Volume Properties
  Accessible surface: 591.369  Positive charged surface: 396.504  Negative charged surface: 194.864  Volume: 314.125
  Hydrophobic surface: 450.445  Hydrophilic surface: 140.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02177492
MDPI-ZINC03844240