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MMsINC code: MMs02213158

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(\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/h3-11,18H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.132 kcal/mol

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

Topological Properties
Globularity: 0.0345483	Sterimol/B1: 2.63704	Sterimol/B2: 2.99065	Sterimol/B3: 4.08057
Sterimol/B4: 6.84899	Sterimol/L: 17.7665

Surface and Volume Properties
Accessible surface: 537.109	Positive charged surface: 362.604	Negative charged surface: 174.505	Volume: 273.75
Hydrophobic surface: 457.11	Hydrophilic surface: 79.999

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:

MMs02213156
NCID-ZINC00036429