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MMsINC code: MMs01314873

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O=C1N(C(=O)C(C)=C1C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H11NO4/c1-7-8(2)12(16)14(11(7)15)10-5-3-9(4-6-10)13(17)18/h3-6H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2995 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.52625	SlogP: 1.5944	Reactive groups: 1

Topological Properties
Globularity: 0.00881248	Sterimol/B1: 2.50597	Sterimol/B2: 2.51227	Sterimol/B3: 2.51595
Sterimol/B4: 5.5498	Sterimol/L: 14.3541

Surface and Volume Properties
Accessible surface: 442.078	Positive charged surface: 240.628	Negative charged surface: 201.45	Volume: 222.625
Hydrophobic surface: 278.744	Hydrophilic surface: 163.334

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

MMs01314874
ENAMINE-ZINC03223694