MMsINC Database Search


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MMsINC code: MMs00087913

Type: Tautomer
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\C(=O)c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17/h2-10,17-18H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.988 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.32602	SlogP: 3.1826	Reactive groups: 1

Topological Properties
Globularity: 0.0521877	Sterimol/B1: 2.78308	Sterimol/B2: 3.22407	Sterimol/B3: 4.09187
Sterimol/B4: 6.72439	Sterimol/L: 15.5233

Surface and Volume Properties
Accessible surface: 499.487	Positive charged surface: 316.053	Negative charged surface: 183.434	Volume: 257.125
Hydrophobic surface: 392.495	Hydrophilic surface: 106.992

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:

MMs00087909
ASINEX-ZINC00187302