MMsINC Database Search


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MMsINC code: MMs02187739

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(C(=O)c1ccc(O)cc1O)C

InChI:

InChI=1/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5713 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.04741	SlogP: 3.0928	Reactive groups: 0

Topological Properties
Globularity: 0.0725011	Sterimol/B1: 2.21113	Sterimol/B2: 2.41841	Sterimol/B3: 5.48193
Sterimol/B4: 6.04351	Sterimol/L: 16.7435

Surface and Volume Properties
Accessible surface: 502.81	Positive charged surface: 325.264	Negative charged surface: 177.545	Volume: 260.125
Hydrophobic surface: 361.903	Hydrophilic surface: 140.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.