MMsINC Database Search


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MMsINC code: MMs03081740

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C)c1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C=C)(C)C

InChI:

InChI=1/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.253 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.47859	SlogP: 4.4661	Reactive groups: 1

Topological Properties
Globularity: 0.0361279	Sterimol/B1: 2.36544	Sterimol/B2: 2.94119	Sterimol/B3: 4.95233
Sterimol/B4: 9.3146	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 615.917	Positive charged surface: 379.628	Negative charged surface: 236.289	Volume: 339
Hydrophobic surface: 432.905	Hydrophilic surface: 183.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.