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MMsINC code: MMs00977175

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C)c1ccc(N2Cc3c(c(ccc3)C(O)=O)C2=O)cc1

InChI:

InChI=1/C16H13NO4/c1-21-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16(19)20)14(10)15(17)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4076 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.39106	SlogP: 2.8202	Reactive groups: 0

Topological Properties
Globularity: 0.00625815	Sterimol/B1: 2.37729	Sterimol/B2: 2.37941	Sterimol/B3: 4.6607
Sterimol/B4: 4.80185	Sterimol/L: 16.0075

Surface and Volume Properties
Accessible surface: 497.946	Positive charged surface: 322.225	Negative charged surface: 175.721	Volume: 259.375
Hydrophobic surface: 374.196	Hydrophilic surface: 123.75

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

MMs00977176
CHEMDIV-ZINC04991965