MMsINC Database Search


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MMsINC code: MMs00014145

Type: Ionized
Formula: C₁₀H₁₇N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N

InChI:

InChI=1/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(11)15)4-5-7(13)14/h6H,4-5H2,1-3H3,(H2,11,15)(H,12,16)(H,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.81719 kcal/mol

Physical Properties
Molecular Weight: 245.255 g/mol	logS: -1.4401	SlogP: -1.1049	Reactive groups: 0

Topological Properties
Globularity: 0.104139	Sterimol/B1: 3.45878	Sterimol/B2: 3.72041	Sterimol/B3: 3.89084
Sterimol/B4: 6.71474	Sterimol/L: 13.1101

Surface and Volume Properties
Accessible surface: 480.643	Positive charged surface: 299.096	Negative charged surface: 181.547	Volume: 228.875
Hydrophobic surface: 203.05	Hydrophilic surface: 277.593

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

search links for this molecule:

Parent related molecule:

MMs00014144
ACROSORGANICS-ZINC02545142