MMsINC Database Search


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MMsINC code: MMs00733866

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)c1ccc(NC(=O)c2cc(NC(=O)CC)ccc2)cc1

InChI:

InChI=1/C17H16N2O4/c1-2-15(20)18-14-5-3-4-12(10-14)16(21)19-13-8-6-11(7-9-13)17(22)23/h3-10H,2H2,1H3,(H,18,20)(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6894 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.73549	SlogP: 2.9856	Reactive groups: 0

Topological Properties
Globularity: 0.0236708	Sterimol/B1: 2.08099	Sterimol/B2: 2.55149	Sterimol/B3: 3.52982
Sterimol/B4: 8.79129	Sterimol/L: 17.3039

Surface and Volume Properties
Accessible surface: 570.987	Positive charged surface: 338.547	Negative charged surface: 232.441	Volume: 290
Hydrophobic surface: 373.441	Hydrophilic surface: 197.546

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00733867
CHEMBRIDGE-ZINC02881031