MMsINC Database Search


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MMsINC code: MMs03521633

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1c(-c2ccccc2N=O)c(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C17H16N2O5/c1-9-13(16(20)23-3)15(11-7-5-6-8-12(11)19-22)14(10(2)18-9)17(21)24-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5502 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.4003	SlogP: 3.33654	Reactive groups: 0

Topological Properties
Globularity: 0.185724	Sterimol/B1: 2.47045	Sterimol/B2: 4.1492	Sterimol/B3: 4.80839
Sterimol/B4: 9.72664	Sterimol/L: 13.1583

Surface and Volume Properties
Accessible surface: 547.285	Positive charged surface: 351.153	Negative charged surface: 195.858	Volume: 298.5
Hydrophobic surface: 489.42	Hydrophilic surface: 57.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.