MMsINC Database Search


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MMsINC code: MMs00845188

Type: Ionized
Formula: C₁₄H₂₂NO₄+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc(OC)ccc1

InChI:

InChI=1/C14H21NO4/c1-17-13-3-2-4-14(9-13)19-11-12(16)10-15-5-7-18-8-6-15/h2-4,9,12,16H,5-8,10-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4939 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -1.44808	SlogP: -0.65	Reactive groups: 0

Topological Properties
Globularity: 0.0375886	Sterimol/B1: 2.44687	Sterimol/B2: 3.14573	Sterimol/B3: 3.68467
Sterimol/B4: 5.69378	Sterimol/L: 17.1072

Surface and Volume Properties
Accessible surface: 534.016	Positive charged surface: 433.587	Negative charged surface: 100.429	Volume: 271.125
Hydrophobic surface: 457.998	Hydrophilic surface: 76.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00845187
CHEMDIV-ZINC00240294