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MMsINC code: MMs02419397

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(=C(C(OCC)=O)C1C(O)=O)c1ccccc1

InChI:

InChI=1/C19H16O5/c1-2-23-19(22)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)24-17(16)18(20)21/h3-11,17H,2H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5296 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.58178	SlogP: 2.71449	Reactive groups: 0

Topological Properties
Globularity: 0.123422	Sterimol/B1: 2.89364	Sterimol/B2: 4.23829	Sterimol/B3: 4.45865
Sterimol/B4: 7.83926	Sterimol/L: 14.4178

Surface and Volume Properties
Accessible surface: 548.661	Positive charged surface: 346.661	Negative charged surface: 202	Volume: 301.75
Hydrophobic surface: 423.008	Hydrophilic surface: 125.653

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

MMs02419398
NCID-ZINC04962725