MMsINC Database Search


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MMsINC code: MMs00362504

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

OC(=O)c1ccccc1N(C(=O)\C=C/C(O)=O)c1ccccc1

InChI:

InChI=1/C17H13NO5/c19-15(10-11-16(20)21)18(12-6-2-1-3-7-12)14-9-5-4-8-13(14)17(22)23/h1-11H,(H,20,21)(H,22,23)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.041 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.7759	SlogP: 2.6903	Reactive groups: 0

Topological Properties
Globularity: 0.351254	Sterimol/B1: 3.87119	Sterimol/B2: 5.06301	Sterimol/B3: 5.17733
Sterimol/B4: 7.09806	Sterimol/L: 12.2628

Surface and Volume Properties
Accessible surface: 509.652	Positive charged surface: 281.853	Negative charged surface: 227.799	Volume: 281.625
Hydrophobic surface: 348.335	Hydrophilic surface: 161.317

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00362505
ASINEX-ZINC04713056