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MMsINC code: MMs03068751

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)CC

InChI:

InChI=1/C19H18N2O3/c1-2-13-8-9-18(24-12-14-6-4-3-5-7-14)15(10-13)16-11-17(19(22)23)21-20-16/h3-11H,2,12H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5971 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.14584	SlogP: 4.18267	Reactive groups: 0

Topological Properties
Globularity: 0.0670854	Sterimol/B1: 2.88528	Sterimol/B2: 3.15904	Sterimol/B3: 4.51295
Sterimol/B4: 10.1151	Sterimol/L: 16.1358

Surface and Volume Properties
Accessible surface: 599.307	Positive charged surface: 359.274	Negative charged surface: 240.033	Volume: 313.125
Hydrophobic surface: 416.353	Hydrophilic surface: 182.954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03068752
PUBCHEM-ZINC03748244