MMsINC Database Search


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MMsINC code: MMs00357027

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/h3-10,18,20H,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.69 kcal/mol

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

Topological Properties
Globularity: 0.0628131	Sterimol/B1: 2.15321	Sterimol/B2: 3.15075	Sterimol/B3: 4.69515
Sterimol/B4: 6.04971	Sterimol/L: 15.4411

Surface and Volume Properties
Accessible surface: 523.605	Positive charged surface: 335.12	Negative charged surface: 188.484	Volume: 273.125
Hydrophobic surface: 418.334	Hydrophilic surface: 105.271

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