MMsINC Database Search


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MMsINC code: MMs00059472

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.531 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.42773	SlogP: 2.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0699569	Sterimol/B1: 2.6995	Sterimol/B2: 4.38268	Sterimol/B3: 5.07747
Sterimol/B4: 5.20333	Sterimol/L: 17.1814

Surface and Volume Properties
Accessible surface: 551.534	Positive charged surface: 336.485	Negative charged surface: 215.05	Volume: 290.5
Hydrophobic surface: 405.201	Hydrophilic surface: 146.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00059473
ASINEX-ZINC00027914