MMsINC Database Search


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MMsINC code: MMs03216391

Type: Neutral
Formula: C₂₂H₁₅NO₆

SMILES:

O1C2(c3c(cc(NC(=O)C)cc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C22H15NO6/c1-11(24)23-12-2-5-16-15(8-12)21(27)29-22(16)17-6-3-13(25)9-19(17)28-20-10-14(26)4-7-18(20)22/h2-10,25-26H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7391 kcal/mol

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -5.45931	SlogP: 3.9357	Reactive groups: 0

Topological Properties
Globularity: 0.1322	Sterimol/B1: 3.61102	Sterimol/B2: 5.67496	Sterimol/B3: 5.98766
Sterimol/B4: 6.85688	Sterimol/L: 15.2254

Surface and Volume Properties
Accessible surface: 609.741	Positive charged surface: 335.352	Negative charged surface: 274.389	Volume: 340.25
Hydrophobic surface: 402.505	Hydrophilic surface: 207.236

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: no related molecules available.