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MMsINC code: MMs00395953

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

o1cccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C15H13NO5/c1-20-11-6-4-10(5-7-11)9-12(15(18)19)16-14(17)13-3-2-8-21-13/h2-9H,1H3,(H,16,17)(H,18,19)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.045 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -3.66807	SlogP: 2.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0394809	Sterimol/B1: 2.90218	Sterimol/B2: 3.09139	Sterimol/B3: 4.00244
Sterimol/B4: 7.97629	Sterimol/L: 13.1373

Surface and Volume Properties
Accessible surface: 507.847	Positive charged surface: 288.154	Negative charged surface: 219.693	Volume: 259.875
Hydrophobic surface: 365.073	Hydrophilic surface: 142.774

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00395954
ASINEX-ZINC04891527