MMsINC Database Search


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MMsINC code: MMs00939473

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)c1cc(ccc1)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C26H23NO4/c1-4-30-26(29)24-18(3)27(20-11-6-5-7-12-20)23-14-13-21(16-22(23)24)31-25(28)19-10-8-9-17(2)15-19/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.121 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.00296	SlogP: 5.64324	Reactive groups: 0

Topological Properties
Globularity: 0.0693841	Sterimol/B1: 2.49743	Sterimol/B2: 3.37241	Sterimol/B3: 4.99249
Sterimol/B4: 11.7567	Sterimol/L: 18.8127

Surface and Volume Properties
Accessible surface: 734.144	Positive charged surface: 424.64	Negative charged surface: 304.546	Volume: 404.25
Hydrophobic surface: 644.647	Hydrophilic surface: 89.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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.