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MMsINC code: MMs03924612

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H16N2O5/c1-22-10-7-8-14(23-2)13(9-10)18-16(21)17-12-6-4-3-5-11(12)15(19)20/h3-9H,1-2H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1771 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.32221	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.0600653	Sterimol/B1: 2.53696	Sterimol/B2: 2.7287	Sterimol/B3: 4.4116
Sterimol/B4: 9.01456	Sterimol/L: 14.5813

Surface and Volume Properties
Accessible surface: 556.254	Positive charged surface: 391.605	Negative charged surface: 164.649	Volume: 285.625
Hydrophobic surface: 408.867	Hydrophilic surface: 147.387

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03924613
SIAL-ZINC04652318