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MMsINC code: MMs01959057

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCCCCC(O)=O)C(=O)c1c2)CC

InChI:

InChI=1/C19H22N2O6/c1-2-21-10-13(19(25)20-7-5-3-4-6-17(22)23)18(24)12-8-15-16(9-14(12)21)27-11-26-15/h8-10H,2-7,11H2,1H3,(H,20,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4574 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -2.98615	SlogP: 2.083	Reactive groups: 1

Topological Properties
Globularity: 0.0141087	Sterimol/B1: 2.03899	Sterimol/B2: 2.21332	Sterimol/B3: 3.41211
Sterimol/B4: 8.69472	Sterimol/L: 20.2076

Surface and Volume Properties
Accessible surface: 644.865	Positive charged surface: 449.145	Negative charged surface: 195.72	Volume: 344.25
Hydrophobic surface: 390.299	Hydrophilic surface: 254.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01959058
IBS-ZINC06645564