MMsINC Database Search


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MMsINC code: MMs03941758

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C22H22O3/c1-22(2,3)19-14-17(11-12-20(19)23)25-21(24)13-16-9-6-8-15-7-4-5-10-18(15)16/h4-12,14,23H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.536 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -6.78247	SlogP: 4.99097	Reactive groups: 0

Topological Properties
Globularity: 0.084029	Sterimol/B1: 3.01376	Sterimol/B2: 3.38463	Sterimol/B3: 4.53181
Sterimol/B4: 6.85676	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 596.792	Positive charged surface: 356.367	Negative charged surface: 233.393	Volume: 337.125
Hydrophobic surface: 493.778	Hydrophilic surface: 103.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.