MMsINC Database Search


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MMsINC code: MMs00357025

Type: Neutral
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)=88.9441 kcal/mol

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

Topological Properties
Globularity: 0.0455662	Sterimol/B1: 2.46495	Sterimol/B2: 3.53161	Sterimol/B3: 4.37312
Sterimol/B4: 6.48685	Sterimol/L: 14.589

Surface and Volume Properties
Accessible surface: 520.016	Positive charged surface: 328.433	Negative charged surface: 191.583	Volume: 275.125
Hydrophobic surface: 418.33	Hydrophilic surface: 101.686

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

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Ions/Tautomers related molecules

MMs00357027 ASINEX-ZINC04638000	MMs00357026 ASINEX-ZINC04638000	MMs00357029 ASINEX-ZINC04638000
MMs00357028 ASINEX-ZINC04638000