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MMsINC code: MMs00915692

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)CC

InChI:

InChI=1/C21H20N2O5/c1-3-28-21(27)14-9-4-6-10-16(14)22-18(24)12-15-13-8-5-7-11-17(13)23(2)19(15)20(25)26/h4-11H,3,12H2,1-2H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.837 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.43151	SlogP: 3.59357	Reactive groups: 0

Topological Properties
Globularity: 0.091806	Sterimol/B1: 3.40766	Sterimol/B2: 3.87859	Sterimol/B3: 4.68384
Sterimol/B4: 7.4181	Sterimol/L: 17.1383

Surface and Volume Properties
Accessible surface: 653.239	Positive charged surface: 422.527	Negative charged surface: 227.352	Volume: 356.125
Hydrophobic surface: 497.961	Hydrophilic surface: 155.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00915693
CHEMDIV-ZINC03660308