MMsINC Database Search


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MMsINC code: MMs03924771

Type: Ionized
Formula: C₉H₁₇N₂O₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])CNC

InChI:

InChI=1/C9H18N2O3/c1-4-6(2)8(9(13)14)11-7(12)5-10-3/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0626 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.03231	SlogP: -1.5134	Reactive groups: 0

Topological Properties
Globularity: 0.0999858	Sterimol/B1: 2.39661	Sterimol/B2: 3.17105	Sterimol/B3: 3.68086
Sterimol/B4: 6.46437	Sterimol/L: 13.6369

Surface and Volume Properties
Accessible surface: 433.311	Positive charged surface: 303.319	Negative charged surface: 129.992	Volume: 203.375
Hydrophobic surface: 260.908	Hydrophilic surface: 172.403

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

search links for this molecule:

Parent related molecule:

MMs03924770
SIAL-ZINC04760796