MMsINC Database Search


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MMsINC code: MMs01736909

Type: Ionized
Formula: C₁₇H₂₂NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=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/h6-7,13,19H,4-5,8-9H2,1-3H3/p+1/b10-6-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4585 kcal/mol

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

Topological Properties
Globularity: 0.453232	Sterimol/B1: 2.25614	Sterimol/B2: 4.459	Sterimol/B3: 5.6076
Sterimol/B4: 8.44222	Sterimol/L: 12.7941

Surface and Volume Properties
Accessible surface: 532.262	Positive charged surface: 432.557	Negative charged surface: 99.7047	Volume: 305.375
Hydrophobic surface: 420.065	Hydrophilic surface: 112.197

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