MMsINC Database Search


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MMsINC code: MMs00047920

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H26O3/c1-14(2)12-16-6-8-17(9-7-16)15(3)21(22)19-11-10-18(23-4)13-20(19)24-5/h6-11,13-15H,12H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.729 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.84127	SlogP: 4.88867	Reactive groups: 0

Topological Properties
Globularity: 0.0575854	Sterimol/B1: 3.02978	Sterimol/B2: 3.89239	Sterimol/B3: 4.82331
Sterimol/B4: 5.94174	Sterimol/L: 19.335

Surface and Volume Properties
Accessible surface: 619.112	Positive charged surface: 449.259	Negative charged surface: 169.854	Volume: 344.75
Hydrophobic surface: 530.947	Hydrophilic surface: 88.165

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

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Ions/Tautomers related molecules: no related molecules available.