MMsINC Database Search


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MMsINC code: MMs03406664

Type: Neutral
Formula: C₂₁H₂₄O₃

SMILES:

O(C)c1ccc(cc1)\C=C/C(OCc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C21H24O3/c1-21(2,3)18-10-5-17(6-11-18)15-24-20(22)14-9-16-7-12-19(23-4)13-8-16/h5-14H,15H2,1-4H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.354 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -6.11029	SlogP: 5.0157	Reactive groups: 0

Topological Properties
Globularity: 0.0444302	Sterimol/B1: 2.4114	Sterimol/B2: 4.20626	Sterimol/B3: 4.84782
Sterimol/B4: 5.94313	Sterimol/L: 17.8367

Surface and Volume Properties
Accessible surface: 629.272	Positive charged surface: 416.349	Negative charged surface: 212.923	Volume: 338.5
Hydrophobic surface: 539.551	Hydrophilic surface: 89.721

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.