MMsINC Database Search


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MMsINC code: MMs01411958

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CCOc1ccccc1C(=O)CC)c1ccccc1C(=O)CC

InChI:

InChI=1/C20H22O4/c1-3-17(21)15-9-5-7-11-19(15)23-13-14-24-20-12-8-6-10-16(20)18(22)4-2/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.029 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.30806	SlogP: 4.3298	Reactive groups: 0

Topological Properties
Globularity: 0.187181	Sterimol/B1: 2.33511	Sterimol/B2: 2.36011	Sterimol/B3: 7.11921
Sterimol/B4: 7.80793	Sterimol/L: 15.4915

Surface and Volume Properties
Accessible surface: 619.356	Positive charged surface: 416.635	Negative charged surface: 202.721	Volume: 327.75
Hydrophobic surface: 533.583	Hydrophilic surface: 85.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.