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MMsINC code: MMs01786554

Type: Ionized
Formula: C₂₀H₁₉N₂O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8848 kcal/mol

Physical Properties
Molecular Weight: 383.38 g/mol	logS: -4.6526	SlogP: 2.11792	Reactive groups: 0

Topological Properties
Globularity: 0.0300385	Sterimol/B1: 2.86776	Sterimol/B2: 3.30562	Sterimol/B3: 3.56486
Sterimol/B4: 9.24056	Sterimol/L: 17.2294

Surface and Volume Properties
Accessible surface: 630.779	Positive charged surface: 434.309	Negative charged surface: 190.627	Volume: 351.25
Hydrophobic surface: 487.228	Hydrophilic surface: 143.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01786553
IBS-ZINC02106887