MMsINC Database Search


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MMsINC code: MMs00522896

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

Oc1c(cccc1NC(=O)c1ccccc1C)C(O)=O

InChI:

InChI=1/C15H13NO4/c1-9-5-2-3-6-10(9)14(18)16-12-8-4-7-11(13(12)17)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1576 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.43624	SlogP: 2.65112	Reactive groups: 0

Topological Properties
Globularity: 0.0221115	Sterimol/B1: 2.08836	Sterimol/B2: 2.45084	Sterimol/B3: 3.2848
Sterimol/B4: 6.62772	Sterimol/L: 15.6236

Surface and Volume Properties
Accessible surface: 485.277	Positive charged surface: 283.713	Negative charged surface: 201.564	Volume: 248.125
Hydrophobic surface: 335.574	Hydrophilic surface: 149.703

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522897
CHEMBLOCK-ZINC01429472