MMsINC Database Search


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MMsINC code: MMs02411026

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(OC)ccc1/C(/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/h3-11,19H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.628 kcal/mol

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

Topological Properties
Globularity: 0.00991834	Sterimol/B1: 1.969	Sterimol/B2: 2.41585	Sterimol/B3: 2.76994
Sterimol/B4: 8.70287	Sterimol/L: 15.9084

Surface and Volume Properties
Accessible surface: 531.205	Positive charged surface: 351.512	Negative charged surface: 179.692	Volume: 274.125
Hydrophobic surface: 465.872	Hydrophilic surface: 65.333

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:

Ions/Tautomers related molecules

MMs02411029 NCID-ZINC04876750	MMs02411027 NCID-ZINC04876750	MMs02411030 NCID-ZINC04876750
MMs02411028 NCID-ZINC04876750