MMsINC Database Search


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MMsINC code: MMs00605001

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O(C(=O)COc1cc2c(cc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.556 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -7.47322	SlogP: 5.1217	Reactive groups: 0

Topological Properties
Globularity: 0.0281103	Sterimol/B1: 2.38925	Sterimol/B2: 3.86247	Sterimol/B3: 4.50878
Sterimol/B4: 4.85807	Sterimol/L: 20.6795

Surface and Volume Properties
Accessible surface: 633.275	Positive charged surface: 366.332	Negative charged surface: 255.784	Volume: 340.125
Hydrophobic surface: 538.268	Hydrophilic surface: 95.007

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.