MMsINC Database Search


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MMsINC code: MMs00850846

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C)c1c(OC)cc(N2C(=O)c3c(NC2=O)cccc3)cc1OC

InChI:

InChI=1/C17H16N2O5/c1-22-13-8-10(9-14(23-2)15(13)24-3)19-16(20)11-6-4-5-7-12(11)18-17(19)21/h4-9H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.977 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.80691	SlogP: 2.9047	Reactive groups: 0

Topological Properties
Globularity: 0.101017	Sterimol/B1: 2.35012	Sterimol/B2: 3.72082	Sterimol/B3: 4.49968
Sterimol/B4: 9.50949	Sterimol/L: 16.379

Surface and Volume Properties
Accessible surface: 562.962	Positive charged surface: 412.7	Negative charged surface: 150.262	Volume: 298.375
Hydrophobic surface: 449.777	Hydrophilic surface: 113.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.