MMsINC Database Search


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MMsINC code: MMs02573187

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(c1ccc(NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C)cc1)c1ccccc1

InChI:

InChI=1/C25H25NO4/c1-25(2,3)19-11-9-18(10-12-19)24(28)29-17-23(27)26-20-13-15-22(16-14-20)30-21-7-5-4-6-8-21/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)=134.713 kcal/mol

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

Topological Properties
Globularity: 0.024426	Sterimol/B1: 2.45332	Sterimol/B2: 4.61193	Sterimol/B3: 5.14066
Sterimol/B4: 5.95788	Sterimol/L: 21.2529

Surface and Volume Properties
Accessible surface: 731.318	Positive charged surface: 433.731	Negative charged surface: 297.587	Volume: 400.25
Hydrophobic surface: 595.062	Hydrophilic surface: 136.256

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.