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MMsINC code: MMs00332000

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C)c1cc2-c3c(c(nc(C)c3C(O)=O)C)C(=O)Nc2cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.708 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.57455	SlogP: 2.64654	Reactive groups: 0

Topological Properties
Globularity: 0.0255794	Sterimol/B1: 2.7569	Sterimol/B2: 2.8335	Sterimol/B3: 2.90985
Sterimol/B4: 8.41663	Sterimol/L: 14.2097

Surface and Volume Properties
Accessible surface: 514.855	Positive charged surface: 358.252	Negative charged surface: 145.757	Volume: 289.375
Hydrophobic surface: 376.856	Hydrophilic surface: 137.999

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00332001
ASINEX-ZINC04387163