MMsINC Database Search


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MMsINC code: MMs02181531

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)c1ccccc1CC(=O)c1ccccc1C)C(C)(C)C

InChI:

InChI=1/C20H22O3/c1-14-9-5-7-11-16(14)18(21)13-15-10-6-8-12-17(15)19(22)23-20(2,3)4/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.521 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.35644	SlogP: 4.37569	Reactive groups: 0

Topological Properties
Globularity: 0.197554	Sterimol/B1: 2.12815	Sterimol/B2: 4.96075	Sterimol/B3: 6.50969
Sterimol/B4: 7.04206	Sterimol/L: 13.7819

Surface and Volume Properties
Accessible surface: 568.355	Positive charged surface: 350.197	Negative charged surface: 218.158	Volume: 317.625
Hydrophobic surface: 502.68	Hydrophilic surface: 65.675

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.