MMsINC Database Search


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MMsINC code: MMs00569058

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CCOCN1C(=CC(=O)NC1=O)C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N2O4/c1-11-3-5-13(6-4-11)21-8-7-20-10-17-12(2)9-14(18)16-15(17)19/h3-6,9H,7-8,10H2,1-2H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7273 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.78	SlogP: 1.80352	Reactive groups: 0

Topological Properties
Globularity: 0.0831491	Sterimol/B1: 3.59906	Sterimol/B2: 3.90978	Sterimol/B3: 4.23274
Sterimol/B4: 5.094	Sterimol/L: 15.6125

Surface and Volume Properties
Accessible surface: 543.825	Positive charged surface: 345.394	Negative charged surface: 198.431	Volume: 275.5
Hydrophobic surface: 409.866	Hydrophilic surface: 133.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.