MMsINC Database Search


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MMsINC code: MMs00522914

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

Oc1c(cccc1NC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C15H13NO4/c17-13(9-10-5-2-1-3-6-10)16-12-8-4-7-11(14(12)18)15(19)20/h1-8,18H,9H2,(H,16,17)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3971 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.02379	SlogP: 2.27157	Reactive groups: 0

Topological Properties
Globularity: 0.0565523	Sterimol/B1: 3.36646	Sterimol/B2: 3.92504	Sterimol/B3: 4.10373
Sterimol/B4: 4.523	Sterimol/L: 16.41

Surface and Volume Properties
Accessible surface: 498.502	Positive charged surface: 296.576	Negative charged surface: 201.926	Volume: 249.375
Hydrophobic surface: 335.607	Hydrophilic surface: 162.895

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

MMs00522915
CHEMBLOCK-ZINC01429489