MMsINC Database Search


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

MMsINC code: MMs00102891

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C17H16O4/c1-11-3-8-15(18)14(9-11)17(20)10-16(19)12-4-6-13(21-2)7-5-12/h3-10,18-19H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.841 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.79994	SlogP: 3.49102	Reactive groups: 1

Topological Properties
Globularity: 0.0508264	Sterimol/B1: 2.58393	Sterimol/B2: 3.75916	Sterimol/B3: 4.84272
Sterimol/B4: 5.39121	Sterimol/L: 15.7391

Surface and Volume Properties
Accessible surface: 529.366	Positive charged surface: 341.589	Negative charged surface: 187.777	Volume: 273
Hydrophobic surface: 424.856	Hydrophilic surface: 104.51

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:

Parent related molecule:

MMs00102887
ASINEX-ZINC00265587