MMsINC Database Search


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MMsINC code: MMs01430023

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C16H14N2O6/c17-15(22)9-1-3-10(4-2-9)18-14(21)8-24-16(23)12-6-5-11(19)7-13(12)20/h1-7,19-20H,8H2,(H2,17,22)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9241 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -3.29126	SlogP: 0.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0114368	Sterimol/B1: 2.21961	Sterimol/B2: 3.20448	Sterimol/B3: 3.22797
Sterimol/B4: 5.33018	Sterimol/L: 19.1276

Surface and Volume Properties
Accessible surface: 576.058	Positive charged surface: 343.987	Negative charged surface: 232.071	Volume: 286.625
Hydrophobic surface: 298.233	Hydrophilic surface: 277.825

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: no related molecules available.