MMsINC Database Search


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MMsINC code: MMs02234155

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)C(N)CC(O)=O)CC(C)C

InChI:

InChI=1/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8855 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.88749	SlogP: -0.5961	Reactive groups: 0

Topological Properties
Globularity: 0.121667	Sterimol/B1: 1.97784	Sterimol/B2: 3.45951	Sterimol/B3: 4.75764
Sterimol/B4: 6.55723	Sterimol/L: 12.2516

Surface and Volume Properties
Accessible surface: 471.236	Positive charged surface: 305.191	Negative charged surface: 166.045	Volume: 228.25
Hydrophobic surface: 166.894	Hydrophilic surface: 304.342

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02234156
NCID-ZINC01575283