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MMsINC code: MMs02571530

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OC(C(O)=O)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C20H18O5/c1-11-4-7-14(8-5-11)18-19(24-13(3)20(22)23)17(21)15-10-12(2)6-9-16(15)25-18/h4-10,13H,1-3H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6421 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.90579	SlogP: 3.73704	Reactive groups: 1

Topological Properties
Globularity: 0.0541805	Sterimol/B1: 2.72558	Sterimol/B2: 3.30965	Sterimol/B3: 3.4212
Sterimol/B4: 9.06439	Sterimol/L: 16.0714

Surface and Volume Properties
Accessible surface: 581.305	Positive charged surface: 347.248	Negative charged surface: 234.057	Volume: 320.875
Hydrophobic surface: 450.001	Hydrophilic surface: 131.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02571531
OTAVA-ZINC01941794