MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00727992

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)Cc1ccc(NC(=O)Nc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C17H16N2O4/c1-11(20)13-4-8-15(9-5-13)19-17(23)18-14-6-2-12(3-7-14)10-16(21)22/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9716 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.59519	SlogP: 3.16027	Reactive groups: 0

Topological Properties
Globularity: 0.0352962	Sterimol/B1: 2.86125	Sterimol/B2: 3.06993	Sterimol/B3: 3.71667
Sterimol/B4: 4.83426	Sterimol/L: 19.2897

Surface and Volume Properties
Accessible surface: 564.208	Positive charged surface: 334.783	Negative charged surface: 229.425	Volume: 290.375
Hydrophobic surface: 368.601	Hydrophilic surface: 195.607

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00727993
CHEMBRIDGE-ZINC02858925