MMsINC Database Search


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MMsINC code: MMs02167393

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9204 kcal/mol

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

Topological Properties
Globularity: 0.0769692	Sterimol/B1: 2.30785	Sterimol/B2: 3.42932	Sterimol/B3: 3.85193
Sterimol/B4: 5.26146	Sterimol/L: 15.9995

Surface and Volume Properties
Accessible surface: 494.537	Positive charged surface: 355.857	Negative charged surface: 138.679	Volume: 257.5
Hydrophobic surface: 295.252	Hydrophilic surface: 199.285

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

MMs02167394
MAYBRIDGE-ZINC04332776