MMsINC Database Search


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MMsINC code: MMs02906792

Type: Neutral
Formula: C₂₆H₂₈O₃

SMILES:

O(C(=O)CCCOc1cc(C)c(cc1)C(C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C26H28O3/c1-19(2)23-16-15-22(18-20(23)3)28-17-9-14-26(27)29-25-13-8-7-12-24(25)21-10-5-4-6-11-21/h4-8,10-13,15-16,18-19H,9,14,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.826 kcal/mol

Physical Properties
Molecular Weight: 388.507 g/mol	logS: -8.06411	SlogP: 6.55002	Reactive groups: 0

Topological Properties
Globularity: 0.0588597	Sterimol/B1: 2.28185	Sterimol/B2: 5.18644	Sterimol/B3: 6.08309
Sterimol/B4: 6.47658	Sterimol/L: 20.4158

Surface and Volume Properties
Accessible surface: 728.153	Positive charged surface: 454.5	Negative charged surface: 270.814	Volume: 403.625
Hydrophobic surface: 658.877	Hydrophilic surface: 69.276

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.