MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01352609

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(CC)c1cc(ccc1O)\C=C(/C(O)=O)\c1ccccc1

InChI:

InChI=1/C17H16O4/c1-2-21-16-11-12(8-9-15(16)18)10-14(17(19)20)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8905 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.65323	SlogP: 3.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0837917	Sterimol/B1: 2.57125	Sterimol/B2: 3.83218	Sterimol/B3: 4.06362
Sterimol/B4: 7.44483	Sterimol/L: 15.6399

Surface and Volume Properties
Accessible surface: 536.662	Positive charged surface: 344.221	Negative charged surface: 192.441	Volume: 276
Hydrophobic surface: 388.683	Hydrophilic surface: 147.979

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01352610
ENAMINE-ZINC03289717