MMsINC Database Search


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MMsINC code: MMs02345382

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

OC(C(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22O/c1-21(2,18-12-6-3-7-13-18)22(23,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=254.65 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -5.15671	SlogP: 5.2118	Reactive groups: 0

Topological Properties
Globularity: 0.461845	Sterimol/B1: 2.28798	Sterimol/B2: 3.21785	Sterimol/B3: 6.74682
Sterimol/B4: 7.58921	Sterimol/L: 12.1202

Surface and Volume Properties
Accessible surface: 497.688	Positive charged surface: 297.289	Negative charged surface: 200.399	Volume: 311.375
Hydrophobic surface: 442.745	Hydrophilic surface: 54.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.