MMsINC Database Search


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MMsINC code: MMs00856545

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(ccc(OCC(=O)c3ccccc3)c2)C(C)=C(CC(C)C)C1=O

InChI:

InChI=1/C22H22O4/c1-14(2)11-19-15(3)18-10-9-17(12-21(18)26-22(19)24)25-13-20(23)16-7-5-4-6-8-16/h4-10,12,14H,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.923 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.81364	SlogP: 4.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0183546	Sterimol/B1: 2.12913	Sterimol/B2: 2.44815	Sterimol/B3: 4.05618
Sterimol/B4: 6.44496	Sterimol/L: 20.2343

Surface and Volume Properties
Accessible surface: 627.057	Positive charged surface: 355.139	Negative charged surface: 271.917	Volume: 342.25
Hydrophobic surface: 500.291	Hydrophilic surface: 126.766

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.