MMsINC Database Search


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MMsINC code: MMs00230278

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)CC1

InChI:

InChI=1/C15H16N2O5/c1-2-22-15(21)10-3-5-11(6-4-10)16-12(18)9-17-13(19)7-8-14(17)20/h3-6H,2,7-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4272 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.66248	SlogP: 0.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0368568	Sterimol/B1: 3.24516	Sterimol/B2: 4.03097	Sterimol/B3: 4.03869
Sterimol/B4: 4.40558	Sterimol/L: 18.4919

Surface and Volume Properties
Accessible surface: 561.219	Positive charged surface: 350.347	Negative charged surface: 210.872	Volume: 276.875
Hydrophobic surface: 375.356	Hydrophilic surface: 185.863

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.