MMsINC Database Search


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MMsINC code: MMs00646644

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H21NO5/c1-4-18(24)14-9-11-15(12-10-14)28-22(27)19(13(2)3)23-20(25)16-7-5-6-8-17(16)21(23)26/h5-13,19H,4H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3729 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.32002	SlogP: 3.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0727483	Sterimol/B1: 3.8081	Sterimol/B2: 3.84498	Sterimol/B3: 4.26746
Sterimol/B4: 7.40597	Sterimol/L: 18.4425

Surface and Volume Properties
Accessible surface: 641.843	Positive charged surface: 365.866	Negative charged surface: 275.977	Volume: 358.5
Hydrophobic surface: 472.179	Hydrophilic surface: 169.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.