MMsINC Database Search


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MMsINC code: MMs01320792

Type: Neutral
Formula: C₂₄H₁₇NO₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C24H17NO6/c26-20(16-10-11-21-19(12-16)25-22(27)14-30-21)13-31-24(29)18-9-5-4-8-17(18)23(28)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.967 kcal/mol

Physical Properties
Molecular Weight: 415.401 g/mol	logS: -6.33998	SlogP: 3.2882	Reactive groups: 0

Topological Properties
Globularity: 0.0458793	Sterimol/B1: 2.67362	Sterimol/B2: 3.01667	Sterimol/B3: 5.47814
Sterimol/B4: 9.78393	Sterimol/L: 18.493

Surface and Volume Properties
Accessible surface: 677.536	Positive charged surface: 376.301	Negative charged surface: 301.235	Volume: 371.75
Hydrophobic surface: 503.88	Hydrophilic surface: 173.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.