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MMsINC code: MMs03070392

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O(c1cc2c([nH]c(-c3ccccc3)c2CC(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C22H17NO3/c24-21(25)14-19-18-13-17(26-16-9-5-2-6-10-16)11-12-20(18)23-22(19)15-7-3-1-4-8-15/h1-13,23H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3542 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.88354	SlogP: 5.25427	Reactive groups: 0

Topological Properties
Globularity: 0.0492924	Sterimol/B1: 3.31897	Sterimol/B2: 3.83276	Sterimol/B3: 5.11479
Sterimol/B4: 5.88004	Sterimol/L: 17.5361

Surface and Volume Properties
Accessible surface: 597.175	Positive charged surface: 327.716	Negative charged surface: 265.999	Volume: 332.5
Hydrophobic surface: 497.11	Hydrophilic surface: 100.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070393
PUBCHEM-ZINC03752688