MMsINC Database Search


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MMsINC code: MMs02543078

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc(O)c(C(=O)CCc2ccccc2)c(O)c1

InChI:

InChI=1/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3432 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.72756	SlogP: 2.92187	Reactive groups: 0

Topological Properties
Globularity: 0.0568159	Sterimol/B1: 1.969	Sterimol/B2: 3.63353	Sterimol/B3: 3.65344
Sterimol/B4: 6.91838	Sterimol/L: 16.0383

Surface and Volume Properties
Accessible surface: 516.823	Positive charged surface: 339.992	Negative charged surface: 176.83	Volume: 262.5
Hydrophobic surface: 404.095	Hydrophilic surface: 112.728

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: no related molecules available.