MMsINC Database Search


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MMsINC code: MMs03247354

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O=C1N(C(C(OC)=O)C)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C18H15NO4/c1-9(18(22)23-2)19-16(20)12-7-5-10-3-4-11-6-8-13(17(19)21)15(12)14(10)11/h5-9H,3-4H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5711 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.39379	SlogP: 2.09584	Reactive groups: 0

Topological Properties
Globularity: 0.0866055	Sterimol/B1: 2.24852	Sterimol/B2: 4.64318	Sterimol/B3: 5.22646
Sterimol/B4: 5.99103	Sterimol/L: 15.2763

Surface and Volume Properties
Accessible surface: 515.48	Positive charged surface: 330.159	Negative charged surface: 174.25	Volume: 280.875
Hydrophobic surface: 422.631	Hydrophilic surface: 92.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.