MMsINC Database Search


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MMsINC code: MMs01345032

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H20N2O5/c1-4-27-21(26)18-12(2)19(22-13(18)3)17(24)11-28-20(25)16-10-9-14-7-5-6-8-15(14)23-16/h5-10,22H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.008 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.38626	SlogP: 3.39614	Reactive groups: 0

Topological Properties
Globularity: 0.0174632	Sterimol/B1: 2.13129	Sterimol/B2: 3.54451	Sterimol/B3: 5.02351
Sterimol/B4: 6.60762	Sterimol/L: 21.4165

Surface and Volume Properties
Accessible surface: 687.104	Positive charged surface: 404.854	Negative charged surface: 277.627	Volume: 356.625
Hydrophobic surface: 508.365	Hydrophilic surface: 178.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.