MMsINC Database Search


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MMsINC code: MMs02167396

Type: Ionized
Formula: C₁₃H₂₁N₂O₄-

SMILES:

O=C1NCCCCC1NC(=O)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C13H22N2O4/c1-13(2,8-11(17)18)7-10(16)15-9-5-3-4-6-14-12(9)19/h9H,3-8H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0453 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -1.94217	SlogP: -0.6724	Reactive groups: 0

Topological Properties
Globularity: 0.139699	Sterimol/B1: 2.24284	Sterimol/B2: 3.50065	Sterimol/B3: 4.72664
Sterimol/B4: 5.55162	Sterimol/L: 14.2974

Surface and Volume Properties
Accessible surface: 497.83	Positive charged surface: 333.208	Negative charged surface: 164.622	Volume: 260.25
Hydrophobic surface: 297.921	Hydrophilic surface: 199.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02167395
MAYBRIDGE-ZINC04332777