MMsINC Database Search


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MMsINC code: MMs00746158

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CCCOc1cc(C)c(cc1)C)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C21H26O3/c1-5-7-18-9-11-20(21(15-18)22-4)24-13-6-12-23-19-10-8-16(2)17(3)14-19/h5,8-11,14-15H,1,6-7,12-13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8992 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.95158	SlogP: 4.88841	Reactive groups: 0

Topological Properties
Globularity: 0.0146246	Sterimol/B1: 2.57785	Sterimol/B2: 2.70079	Sterimol/B3: 3.62102
Sterimol/B4: 7.40957	Sterimol/L: 20.781

Surface and Volume Properties
Accessible surface: 671.959	Positive charged surface: 463.367	Negative charged surface: 208.592	Volume: 347.75
Hydrophobic surface: 603.366	Hydrophilic surface: 68.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.