MMsINC Database Search


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MMsINC code: MMs02241646

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

O(C(=O)c1ccccc1)c1cc2c(CC(=CCCC2C)C)cc1C

InChI:

InChI=1/C22H24O2/c1-15-8-7-9-16(2)20-14-21(17(3)13-19(20)12-15)24-22(23)18-10-5-4-6-11-18/h4-6,8,10-11,13-14,16H,7,9,12H2,1-3H3/b15-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.846 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -6.56724	SlogP: 5.60029	Reactive groups: 0

Topological Properties
Globularity: 0.144511	Sterimol/B1: 2.30032	Sterimol/B2: 2.87756	Sterimol/B3: 5.64793
Sterimol/B4: 7.48491	Sterimol/L: 15.516

Surface and Volume Properties
Accessible surface: 578.303	Positive charged surface: 371.553	Negative charged surface: 206.749	Volume: 331.625
Hydrophobic surface: 531.819	Hydrophilic surface: 46.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.