MMsINC Database Search


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MMsINC code: MMs03827596

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)COc1ccccc1)c1ccccc1OC

InChI:

InChI=1/C26H25NO4/c1-29-25-14-7-8-15-26(25)30-17-9-16-27-18-22(21-12-5-6-13-23(21)27)24(28)19-31-20-10-3-2-4-11-20/h2-8,10-15,18H,9,16-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.459 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -5.81529	SlogP: 5.6471	Reactive groups: 0

Topological Properties
Globularity: 0.0686324	Sterimol/B1: 2.4999	Sterimol/B2: 4.58302	Sterimol/B3: 7.47208
Sterimol/B4: 9.498	Sterimol/L: 20.6534

Surface and Volume Properties
Accessible surface: 759.346	Positive charged surface: 467.484	Negative charged surface: 286.487	Volume: 413
Hydrophobic surface: 694.94	Hydrophilic surface: 64.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.