MMsINC Database Search


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MMsINC code: MMs03402076

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O\1c2c(ccc(OCC(C)=C)c2)C(=O)/C/1=C\C=C\c1ccccc1OC

InChI:

InChI=1/C22H20O4/c1-15(2)14-25-17-11-12-18-21(13-17)26-20(22(18)23)10-6-8-16-7-4-5-9-19(16)24-3/h4-13H,1,14H2,2-3H3/b8-6+,20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.472 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -5.66825	SlogP: 4.8225	Reactive groups: 1

Topological Properties
Globularity: 0.00315845	Sterimol/B1: 2.37753	Sterimol/B2: 2.38363	Sterimol/B3: 4.45519
Sterimol/B4: 6.45751	Sterimol/L: 21.0439

Surface and Volume Properties
Accessible surface: 658.646	Positive charged surface: 398.04	Negative charged surface: 260.606	Volume: 346.875
Hydrophobic surface: 561.876	Hydrophilic surface: 96.77

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.