MMsINC Database Search


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MMsINC code: MMs01299859

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H24N2O5/c1-2-3-4-13-27-18-11-7-16(8-12-18)20(24)21-14-19(23)15-5-9-17(10-6-15)22(25)26/h5-12,19,23H,2-4,13-14H2,1H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6599 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -5.4964	SlogP: 3.7227	Reactive groups: 0

Topological Properties
Globularity: 0.0218982	Sterimol/B1: 2.04082	Sterimol/B2: 3.54794	Sterimol/B3: 3.68343
Sterimol/B4: 7.41789	Sterimol/L: 24.0416

Surface and Volume Properties
Accessible surface: 691.597	Positive charged surface: 395.824	Negative charged surface: 295.772	Volume: 356.875
Hydrophobic surface: 501.981	Hydrophilic surface: 189.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.