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


PUBCHEM-ZINC05647767

 MMsINC code: MMs03334576
Type: Neutral
Formula: C20H19NO5
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N1C3C2C(OCC2)c2cc(ccc12)C
InChI:   InChI=1/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13-,14+,15+,16+,17-,20+/m0/s1

Download   format file 
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)=99.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -3.25066  SlogP: 1.92132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732367  Sterimol/B1: 3.48838  Sterimol/B2: 3.60196  Sterimol/B3: 3.84662
  Sterimol/B4: 7.05207  Sterimol/L: 15.4058 
 
 Surface and Volume Properties
  Accessible surface: 543.76  Positive charged surface: 349.458  Negative charged surface: 194.302  Volume: 316.125
  Hydrophobic surface: 373.974  Hydrophilic surface: 169.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03334577
PUBCHEM-ZINC05647767