MMsINC Database Search


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MMsINC code: MMs00092243

Type: Ionized
Formula: C₂₀H₂₂NO₄+

SMILES:

O1CC[NH+](CC1)CCOC(=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H21NO4/c22-20(24-14-11-21-9-12-23-13-10-21)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.471 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.18447	SlogP: 1.3825	Reactive groups: 0

Topological Properties
Globularity: 0.491145	Sterimol/B1: 2.67915	Sterimol/B2: 4.41047	Sterimol/B3: 5.15752
Sterimol/B4: 9.20809	Sterimol/L: 11.727

Surface and Volume Properties
Accessible surface: 538.63	Positive charged surface: 379.65	Negative charged surface: 158.98	Volume: 333.125
Hydrophobic surface: 477.385	Hydrophilic surface: 61.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00092242
ASINEX-ZINC00206666