MMsINC Database Search


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MMsINC code: MMs00141449

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(NC(=O)C)cc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5486 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.81392	SlogP: 2.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0154147	Sterimol/B1: 2.65998	Sterimol/B2: 3.13681	Sterimol/B3: 3.94832
Sterimol/B4: 4.43617	Sterimol/L: 19.2414

Surface and Volume Properties
Accessible surface: 553.094	Positive charged surface: 359.812	Negative charged surface: 193.282	Volume: 287.375
Hydrophobic surface: 442.901	Hydrophilic surface: 110.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.