MMsINC Database Search


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MMsINC code: MMs01692396

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1c2cc(C(=O)C)c(NC(=O)c3cc(NC(=O)C)ccc3)cc2OC1

InChI:

InChI=1/C18H16N2O5/c1-10(21)14-7-16-17(25-9-24-16)8-15(14)20-18(23)12-4-3-5-13(6-12)19-11(2)22/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6824 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.83169	SlogP: 2.8286	Reactive groups: 0

Topological Properties
Globularity: 0.0407227	Sterimol/B1: 2.39085	Sterimol/B2: 2.50949	Sterimol/B3: 4.27616
Sterimol/B4: 8.3627	Sterimol/L: 16.0904

Surface and Volume Properties
Accessible surface: 581.635	Positive charged surface: 355.542	Negative charged surface: 226.094	Volume: 305.875
Hydrophobic surface: 416.286	Hydrophilic surface: 165.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.