MMsINC Database Search


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MMsINC code: MMs02411030

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C17H16O4/c1-20-13-8-9-14(17(10-13)21-2)16(19)11-15(18)12-6-4-3-5-7-12/h3-11,18H,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.711 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.73835	SlogP: 3.4856	Reactive groups: 1

Topological Properties
Globularity: 0.0418765	Sterimol/B1: 3.24419	Sterimol/B2: 3.33707	Sterimol/B3: 4.24811
Sterimol/B4: 6.4162	Sterimol/L: 15.9053

Surface and Volume Properties
Accessible surface: 520.899	Positive charged surface: 358.657	Negative charged surface: 162.242	Volume: 274.875
Hydrophobic surface: 454.386	Hydrophilic surface: 66.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02411026
NCID-ZINC04876750