MMsINC Database Search


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MMsINC code: MMs00650420

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)C(=O)COC(=O)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C23H19NO5/c1-28-20-12-6-9-17(14-20)21(25)15-29-23(27)18-10-5-11-19(13-18)24-22(26)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.063 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.88623	SlogP: 3.9872	Reactive groups: 0

Topological Properties
Globularity: 0.00670284	Sterimol/B1: 2.71443	Sterimol/B2: 2.85455	Sterimol/B3: 4.86307
Sterimol/B4: 6.20291	Sterimol/L: 23.4865

Surface and Volume Properties
Accessible surface: 689.615	Positive charged surface: 400.087	Negative charged surface: 289.529	Volume: 367.875
Hydrophobic surface: 567.396	Hydrophilic surface: 122.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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.