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MMsINC code: MMs01736907

Type: Ionized
Formula: C₁₇H₂₂NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)C/C(/O)=C/C(=O)C)c2OC

InChI:

InChI=1/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13,20H,4-5,8-9H2,1-3H3/p+1/b12-6-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5769 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -1.82182	SlogP: 1.05227	Reactive groups: 1

Topological Properties
Globularity: 0.413842	Sterimol/B1: 2.16513	Sterimol/B2: 4.54001	Sterimol/B3: 5.47019
Sterimol/B4: 9.83481	Sterimol/L: 12.2341

Surface and Volume Properties
Accessible surface: 542.362	Positive charged surface: 426.101	Negative charged surface: 116.261	Volume: 306
Hydrophobic surface: 428.124	Hydrophilic surface: 114.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01736901
IBS-ZINC00486093