MMsINC Database Search


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MMsINC code: MMs02324805

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(CC)(C)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C20H22O4/c1-5-20(4,16-6-10-18(11-7-16)23-14(2)21)17-8-12-19(13-9-17)24-15(3)22/h6-13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.405 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.75396	SlogP: 4.2532	Reactive groups: 0

Topological Properties
Globularity: 0.100475	Sterimol/B1: 2.17	Sterimol/B2: 2.45337	Sterimol/B3: 4.79299
Sterimol/B4: 8.74757	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 600.46	Positive charged surface: 360.708	Negative charged surface: 239.752	Volume: 326.375
Hydrophobic surface: 482.82	Hydrophilic surface: 117.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.