MMsINC Database Search


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MMsINC code: MMs00685057

Type: Neutral
Formula: C₂₃H₁₇NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OCC(=O)c1ccccc1)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C23H17NO6/c25-20(16-8-3-1-4-9-16)14-29-22(27)18-12-7-13-19(24-18)23(28)30-15-21(26)17-10-5-2-6-11-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.87 kcal/mol

Physical Properties
Molecular Weight: 403.39 g/mol	logS: -5.39454	SlogP: 3.161	Reactive groups: 0

Topological Properties
Globularity: 0.00319429	Sterimol/B1: 2.37423	Sterimol/B2: 2.3765	Sterimol/B3: 3.06123
Sterimol/B4: 11.6049	Sterimol/L: 18.9361

Surface and Volume Properties
Accessible surface: 699.995	Positive charged surface: 376.403	Negative charged surface: 323.593	Volume: 372
Hydrophobic surface: 535.734	Hydrophilic surface: 164.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.