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MMsINC code: MMs00845340

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C)c1ccc(Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9716 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.02498	SlogP: 3.137	Reactive groups: 0

Topological Properties
Globularity: 0.199784	Sterimol/B1: 2.83624	Sterimol/B2: 2.98283	Sterimol/B3: 5.27566
Sterimol/B4: 5.42816	Sterimol/L: 13.4133

Surface and Volume Properties
Accessible surface: 455.019	Positive charged surface: 298.834	Negative charged surface: 156.185	Volume: 234
Hydrophobic surface: 350.567	Hydrophilic surface: 104.452

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

MMs00845341
CHEMDIV-ZINC00241322