MMsINC Database Search


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MMsINC code: MMs00114915

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C15H18N2O4/c1-9-12(14(18)21-4)13(16-15(19)17(9)2)10-6-5-7-11(8-10)20-3/h5-8,13H,1-4H3,(H,16,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0519 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.46195	SlogP: 1.9338	Reactive groups: 0

Topological Properties
Globularity: 0.104038	Sterimol/B1: 2.68546	Sterimol/B2: 4.33812	Sterimol/B3: 4.51575
Sterimol/B4: 5.94768	Sterimol/L: 14.4391

Surface and Volume Properties
Accessible surface: 505.179	Positive charged surface: 381.696	Negative charged surface: 123.482	Volume: 273.625
Hydrophobic surface: 413.368	Hydrophilic surface: 91.811

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.