MMsINC Database Search


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MMsINC code: MMs00357028

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(C(=O)\C=C(/O)\c2ccccc2C)c(O)cc1

InChI:

InChI=1/C17H16O4/c1-11-5-3-4-6-13(11)16(19)10-17(20)14-9-12(21-2)7-8-15(14)18/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)=109.748 kcal/mol

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

Topological Properties
Globularity: 0.101661	Sterimol/B1: 2.45051	Sterimol/B2: 4.45252	Sterimol/B3: 5.06897
Sterimol/B4: 5.80498	Sterimol/L: 15.1013

Surface and Volume Properties
Accessible surface: 512.313	Positive charged surface: 328.236	Negative charged surface: 184.077	Volume: 271.875
Hydrophobic surface: 406.571	Hydrophilic surface: 105.742

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:

MMs00357025
ASINEX-ZINC04638000