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MMsINC code: MMs03070340

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

OC(=O)c1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(O)=O)cc1

InChI:

InChI=1/C19H17NO4/c1-10-3-4-11(2)13(7-10)18-15(9-17(21)22)14-8-12(19(23)24)5-6-16(14)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5039 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.01807	SlogP: 3.77701	Reactive groups: 0

Topological Properties
Globularity: 0.15353	Sterimol/B1: 2.55558	Sterimol/B2: 3.33925	Sterimol/B3: 6.50633
Sterimol/B4: 6.78564	Sterimol/L: 16.1186

Surface and Volume Properties
Accessible surface: 559.5	Positive charged surface: 323.4	Negative charged surface: 232.495	Volume: 304.375
Hydrophobic surface: 357.723	Hydrophilic surface: 201.777

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03070341
PUBCHEM-ZINC03752619