MMsINC Database Search


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MMsINC code: MMs02167395

Type: Neutral
Formula: C₁₃H₂₂N₂O₄

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6763 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -1.68172	SlogP: 0.6623	Reactive groups: 0

Topological Properties
Globularity: 0.128688	Sterimol/B1: 2.28401	Sterimol/B2: 3.06025	Sterimol/B3: 4.60478
Sterimol/B4: 5.45854	Sterimol/L: 14.49

Surface and Volume Properties
Accessible surface: 484.102	Positive charged surface: 339.039	Negative charged surface: 145.063	Volume: 256.625
Hydrophobic surface: 291.648	Hydrophilic surface: 192.454

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02167396
MAYBRIDGE-ZINC04332777