MMsINC Database Search


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MMsINC code: MMs01481495

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)c1ccncc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H16N2O4/c1-11(20)13-3-5-15(6-4-13)19-16(21)12(2)23-17(22)14-7-9-18-10-8-14/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8805 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.14438	SlogP: 2.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0300535	Sterimol/B1: 2.2293	Sterimol/B2: 2.52812	Sterimol/B3: 3.83922
Sterimol/B4: 7.2831	Sterimol/L: 18.1521

Surface and Volume Properties
Accessible surface: 572.296	Positive charged surface: 350.921	Negative charged surface: 221.376	Volume: 294.125
Hydrophobic surface: 424.623	Hydrophilic surface: 147.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.