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MMsINC code: MMs00919265

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(OC)ccc1N(C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.287 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.82333	SlogP: 3.08877	Reactive groups: 0

Topological Properties
Globularity: 0.127864	Sterimol/B1: 1.98152	Sterimol/B2: 5.35177	Sterimol/B3: 6.01142
Sterimol/B4: 6.29198	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 624.063	Positive charged surface: 440.849	Negative charged surface: 179.529	Volume: 343.25
Hydrophobic surface: 492.59	Hydrophilic surface: 131.473

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

MMs00919266
CHEMDIV-ZINC03906737