MMsINC Database Search


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MMsINC code: MMs02567877

Type: Neutral
Formula: C₂₆H₂₄O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccc(cc2)CC)=C1c1ccccc1

InChI:

InChI=1/C26H24O3/c1-4-19-10-12-20(13-11-19)16-28-26-24(27)22-14-17(2)18(3)15-23(22)29-25(26)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.346 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -8.33978	SlogP: 6.29291	Reactive groups: 1

Topological Properties
Globularity: 0.0280887	Sterimol/B1: 2.27772	Sterimol/B2: 3.39472	Sterimol/B3: 4.18303
Sterimol/B4: 8.41904	Sterimol/L: 19.4383

Surface and Volume Properties
Accessible surface: 671.625	Positive charged surface: 413.33	Negative charged surface: 258.295	Volume: 391.625
Hydrophobic surface: 609.547	Hydrophilic surface: 62.078

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.