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MMsINC code: MMs00915687

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-10-12(26-2)8-9-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5109 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.82333	SlogP: 3.43407	Reactive groups: 0

Topological Properties
Globularity: 0.158581	Sterimol/B1: 3.78171	Sterimol/B2: 4.3749	Sterimol/B3: 4.92835
Sterimol/B4: 7.18433	Sterimol/L: 14.6115

Surface and Volume Properties
Accessible surface: 629.471	Positive charged surface: 452.432	Negative charged surface: 173.702	Volume: 343.25
Hydrophobic surface: 503.523	Hydrophilic surface: 125.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00915688
CHEMDIV-ZINC03660302