MMsINC Database Search


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

MMsINC code: MMs02213157

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)CC(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.258 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.77172	SlogP: 3.1595	Reactive groups: 0

Topological Properties
Globularity: 0.00647607	Sterimol/B1: 1.969	Sterimol/B2: 2.37606	Sterimol/B3: 2.37644
Sterimol/B4: 6.72205	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 537.511	Positive charged surface: 355.268	Negative charged surface: 182.243	Volume: 274.125
Hydrophobic surface: 456.789	Hydrophilic surface: 80.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02213156
NCID-ZINC00036429