MMsINC Database Search


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MMsINC code: MMs01409909

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-16(25)18-6-5-7-19(14-18)24-22(26)15-28-23(27)17-10-12-21(13-11-17)29-20-8-3-2-4-9-20/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)=119.873 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.85802	SlogP: 4.477	Reactive groups: 0

Topological Properties
Globularity: 0.0269912	Sterimol/B1: 2.52731	Sterimol/B2: 3.50511	Sterimol/B3: 4.22529
Sterimol/B4: 8.6076	Sterimol/L: 20.6577

Surface and Volume Properties
Accessible surface: 689.63	Positive charged surface: 384.706	Negative charged surface: 304.924	Volume: 365.875
Hydrophobic surface: 566.876	Hydrophilic surface: 122.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.