MMsINC Database Search


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MMsINC code: MMs00112616

Type: Ionized
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(O)C[n+]1cc(ccc1)C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O5/c1-12(20)18-14-4-6-16(7-5-14)24-11-15(21)10-19-8-2-3-13(9-19)17(22)23/h2-9,15,21H,10-11H2,1H3,(H-,18,20,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1892 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -2.07784	SlogP: 0.0023	Reactive groups: 0

Topological Properties
Globularity: 0.0418199	Sterimol/B1: 3.37382	Sterimol/B2: 3.72888	Sterimol/B3: 4.27597
Sterimol/B4: 4.50633	Sterimol/L: 20.4992

Surface and Volume Properties
Accessible surface: 594.671	Positive charged surface: 365.314	Negative charged surface: 229.357	Volume: 308.375
Hydrophobic surface: 389.534	Hydrophilic surface: 205.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
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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Parent related molecule:

MMs00112615
ASINEX-ZINC00297640