MMsINC Database Search


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MMsINC code: MMs02741967

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C)c1cc(cc(OC)c1O)CCc1ccc(O)cc1

InChI:

InChI=1/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4834 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.25304	SlogP: 2.90014	Reactive groups: 0

Topological Properties
Globularity: 0.0249177	Sterimol/B1: 2.35084	Sterimol/B2: 2.67885	Sterimol/B3: 2.75527
Sterimol/B4: 9.50775	Sterimol/L: 15.5715

Surface and Volume Properties
Accessible surface: 540.708	Positive charged surface: 390.198	Negative charged surface: 150.51	Volume: 270.125
Hydrophobic surface: 423.321	Hydrophilic surface: 117.387

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.