MMsINC Database Search


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MMsINC code: MMs00188731

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(=O)N)c2

InChI:

InChI=1/C17H13NO5/c18-16(21)9-22-11-6-12(19)17-13(20)8-14(23-15(17)7-11)10-4-2-1-3-5-10/h1-8,19H,9H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7918 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.51548	SlogP: 1.8725	Reactive groups: 1

Topological Properties
Globularity: 0.00294164	Sterimol/B1: 2.22695	Sterimol/B2: 2.37524	Sterimol/B3: 3.35366
Sterimol/B4: 6.73988	Sterimol/L: 17.7385

Surface and Volume Properties
Accessible surface: 541.725	Positive charged surface: 309.812	Negative charged surface: 231.913	Volume: 275.375
Hydrophobic surface: 340.357	Hydrophilic surface: 201.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.