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MMsINC code: MMs01786553

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2cc(ccc2[nH]c1C(O)=O)C

InChI:

InChI=1/C20H20N2O6/c1-10-5-6-13-12(7-10)16(17(21-13)20(24)25)22-19(23)11-8-14(26-2)18(28-4)15(9-11)27-3/h5-9,21H,1-4H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.172 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.39215	SlogP: 3.45262	Reactive groups: 0

Topological Properties
Globularity: 0.038908	Sterimol/B1: 2.65322	Sterimol/B2: 2.6925	Sterimol/B3: 3.88751
Sterimol/B4: 10.2884	Sterimol/L: 16.7466

Surface and Volume Properties
Accessible surface: 643.103	Positive charged surface: 460.859	Negative charged surface: 176.465	Volume: 348.25
Hydrophobic surface: 484.149	Hydrophilic surface: 158.954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01786554
IBS-ZINC02106887