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MMsINC code: MMs01783454

Type: Ionized
Formula: C₂₂H₂₁O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9518 kcal/mol

Physical Properties
Molecular Weight: 365.405 g/mol	logS: -5.58379	SlogP: 3.37144	Reactive groups: 0

Topological Properties
Globularity: 0.025672	Sterimol/B1: 2.53512	Sterimol/B2: 3.35207	Sterimol/B3: 4.12367
Sterimol/B4: 5.62246	Sterimol/L: 20.7493

Surface and Volume Properties
Accessible surface: 645.602	Positive charged surface: 370.543	Negative charged surface: 275.059	Volume: 352
Hydrophobic surface: 490.874	Hydrophilic surface: 154.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01783453
IBS-ZINC02095503