MMsINC Database Search


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MMsINC code: MMs02573570

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H22O2/c1-22(2,3)18-13-11-16(12-14-18)15-24-21(23)20-10-6-8-17-7-4-5-9-19(17)20/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.581 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -7.43197	SlogP: 5.7607	Reactive groups: 0

Topological Properties
Globularity: 0.0422165	Sterimol/B1: 3.00525	Sterimol/B2: 3.48209	Sterimol/B3: 4.31966
Sterimol/B4: 5.74272	Sterimol/L: 18.7805

Surface and Volume Properties
Accessible surface: 605.229	Positive charged surface: 352.893	Negative charged surface: 242.39	Volume: 332.125
Hydrophobic surface: 518.64	Hydrophilic surface: 86.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.