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MMsINC code: MMs01945662

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H16O5/c1-22-14-8-9-15(17(11-14)23-2)16(19)10-5-12-3-6-13(7-4-12)18(20)21/h3-11H,1-2H3,(H,20,21)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.896 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.03367	SlogP: 3.2981	Reactive groups: 1

Topological Properties
Globularity: 0.00412751	Sterimol/B1: 1.99328	Sterimol/B2: 2.37457	Sterimol/B3: 2.37631
Sterimol/B4: 8.83754	Sterimol/L: 17.1851

Surface and Volume Properties
Accessible surface: 577.055	Positive charged surface: 365.958	Negative charged surface: 211.097	Volume: 295.75
Hydrophobic surface: 436.586	Hydrophilic surface: 140.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01945663
IBS-ZINC05400086