MMsINC Database Search


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MMsINC code: MMs00910624

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.188 kcal/mol

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

Topological Properties
Globularity: 0.0521716	Sterimol/B1: 2.50308	Sterimol/B2: 2.68101	Sterimol/B3: 4.77474
Sterimol/B4: 11.7275	Sterimol/L: 19.3732

Surface and Volume Properties
Accessible surface: 742.334	Positive charged surface: 427.579	Negative charged surface: 308.504	Volume: 404.625
Hydrophobic surface: 650.808	Hydrophilic surface: 91.526

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.