MMsINC Database Search


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MMsINC code: MMs03767375

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O1c2cc(OC)c(cc2CC(C)(C)C1C)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C22H24O4/c1-14-22(2,3)13-17-11-16(20(25-4)12-21(17)26-14)7-10-19(24)15-5-8-18(23)9-6-15/h5-12,14,23H,13H2,1-4H3/b10-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.154 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -4.81871	SlogP: 4.64647	Reactive groups: 1

Topological Properties
Globularity: 0.0513465	Sterimol/B1: 2.011	Sterimol/B2: 4.49295	Sterimol/B3: 5.77296
Sterimol/B4: 8.2237	Sterimol/L: 16.5485

Surface and Volume Properties
Accessible surface: 620.622	Positive charged surface: 397.909	Negative charged surface: 222.713	Volume: 352.25
Hydrophobic surface: 466.206	Hydrophilic surface: 154.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.