MMsINC Database Search


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MMsINC code: MMs01555870

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1cc2c(cc1C(OC(C(=O)NCc1ccccc1)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-15(21(24)23-14-16-8-4-3-5-9-16)27-22(25)19-12-17-10-6-7-11-18(17)13-20(19)26-2/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5796 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.96255	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0411066	Sterimol/B1: 2.03744	Sterimol/B2: 5.43774	Sterimol/B3: 5.98955
Sterimol/B4: 6.2868	Sterimol/L: 20.2033

Surface and Volume Properties
Accessible surface: 669.393	Positive charged surface: 406.482	Negative charged surface: 252.554	Volume: 355.5
Hydrophobic surface: 572.273	Hydrophilic surface: 97.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.