MMsINC Database Search


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MMsINC code: MMs02331587

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CC#N

InChI:

InChI=1/C19H18N2O4/c20-12-11-17(18(22)24-13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,11,13-14H2,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2932 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.04319	SlogP: 3.47128	Reactive groups: 0

Topological Properties
Globularity: 0.0386366	Sterimol/B1: 3.07659	Sterimol/B2: 3.819	Sterimol/B3: 4.13167
Sterimol/B4: 5.53865	Sterimol/L: 20.5554

Surface and Volume Properties
Accessible surface: 640.36	Positive charged surface: 374.565	Negative charged surface: 265.795	Volume: 326.25
Hydrophobic surface: 486.498	Hydrophilic surface: 153.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.