MMsINC Database Search


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MMsINC code: MMs02259261

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C)c1ccc(cc1O)CCc1cc(O)c(OC)cc1

InChI:

InChI=1/C16H18O4/c1-19-15-7-5-11(9-13(15)17)3-4-12-6-8-16(20-2)14(18)10-12/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)=85.4133 kcal/mol

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

Topological Properties
Globularity: 0.0198161	Sterimol/B1: 2.34176	Sterimol/B2: 2.41907	Sterimol/B3: 3.02778
Sterimol/B4: 5.44088	Sterimol/L: 18.2445

Surface and Volume Properties
Accessible surface: 540.245	Positive charged surface: 389.662	Negative charged surface: 150.583	Volume: 269.875
Hydrophobic surface: 423.502	Hydrophilic surface: 116.743

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.