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MMsINC code: MMs01783453

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C22H22O5/c1-13-5-4-6-16(11-13)12-26-19-9-7-17-14(2)18(8-10-20(23)24)22(25)27-21(17)15(19)3/h4-7,9,11H,8,10,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1169 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.32334	SlogP: 4.70614	Reactive groups: 0

Topological Properties
Globularity: 0.0485001	Sterimol/B1: 2.33293	Sterimol/B2: 4.429	Sterimol/B3: 4.4683
Sterimol/B4: 6.05849	Sterimol/L: 20.5223

Surface and Volume Properties
Accessible surface: 646.763	Positive charged surface: 381.982	Negative charged surface: 264.781	Volume: 350.875
Hydrophobic surface: 498.111	Hydrophilic surface: 148.652

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

MMs01783454
IBS-ZINC02095503