MMsINC Database Search


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MMsINC code: MMs00448824

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1ccccc1C(C(O)=O)c1ccccc1OC

InChI:

InChI=1/C16H16O4/c1-19-13-9-5-3-7-11(13)15(16(17)18)12-8-4-6-10-14(12)20-2/h3-10,15H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2662 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.15897	SlogP: 2.9203	Reactive groups: 0

Topological Properties
Globularity: 0.2593	Sterimol/B1: 2.50221	Sterimol/B2: 3.60816	Sterimol/B3: 5.03939
Sterimol/B4: 7.30996	Sterimol/L: 11.7144

Surface and Volume Properties
Accessible surface: 496.824	Positive charged surface: 340.905	Negative charged surface: 155.919	Volume: 262.25
Hydrophobic surface: 410.403	Hydrophilic surface: 86.421

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

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Ions/Tautomers related molecules

MMs00448825
AURORAFEINCHEMIE-ZINC01706856