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MMsINC code: MMs03068446

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(OC)cc3)c2CC(O)=O)cc1

InChI:

InChI=1/C19H19NO4/c1-3-24-14-8-9-17-15(10-14)16(11-18(21)22)19(20-17)12-4-6-13(23-2)7-5-12/h4-10,20H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7331 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.5288	SlogP: 3.86927	Reactive groups: 0

Topological Properties
Globularity: 0.0430592	Sterimol/B1: 2.90274	Sterimol/B2: 4.2042	Sterimol/B3: 4.88907
Sterimol/B4: 5.31832	Sterimol/L: 19.4061

Surface and Volume Properties
Accessible surface: 592.92	Positive charged surface: 389.971	Negative charged surface: 199.127	Volume: 313
Hydrophobic surface: 442.823	Hydrophilic surface: 150.097

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03068447
PUBCHEM-ZINC03746391