MMsINC Database Search


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MMsINC code: MMs01672149

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(CC)c1ncccc1C(OCC(=O)NC(=O)c1ccccc1)=O

InChI:

InChI=1/C17H16N2O5/c1-2-23-16-13(9-6-10-18-16)17(22)24-11-14(20)19-15(21)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8046 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.5251	SlogP: 1.5937	Reactive groups: 0

Topological Properties
Globularity: 0.00457344	Sterimol/B1: 1.969	Sterimol/B2: 2.37521	Sterimol/B3: 2.37582
Sterimol/B4: 8.72884	Sterimol/L: 18.5203

Surface and Volume Properties
Accessible surface: 604.806	Positive charged surface: 388.282	Negative charged surface: 216.525	Volume: 303.5
Hydrophobic surface: 458.729	Hydrophilic surface: 146.077

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.