MMsINC Database Search


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MMsINC code: MMs01321511

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(C)(C)C)=O)c1ccccc1

InChI:

InChI=1/C25H25NO4/c1-25(2,3)18-13-15-19(16-14-18)26-23(27)17-29-24(28)21-11-7-8-12-22(21)30-20-9-5-4-6-10-20/h4-16H,17H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.703 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.56533	SlogP: 5.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0227134	Sterimol/B1: 2.07527	Sterimol/B2: 4.79823	Sterimol/B3: 5.00045
Sterimol/B4: 5.30755	Sterimol/L: 22.8811

Surface and Volume Properties
Accessible surface: 722.082	Positive charged surface: 438.618	Negative charged surface: 283.464	Volume: 398.75
Hydrophobic surface: 592.266	Hydrophilic surface: 129.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.