MMsINC Database Search


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MMsINC code: MMs00483003

Type: Ionized
Formula: C₁₁H₂₂N₃O₄+

SMILES:

O(C(=O)C(NC(=O)CNC(=O)C)CCCC[NH3+])C

InChI:

InChI=1/C11H21N3O4/c1-8(15)13-7-10(16)14-9(11(17)18-2)5-3-4-6-12/h9H,3-7,12H2,1-2H3,(H,13,15)(H,14,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0554 kcal/mol

Physical Properties
Molecular Weight: 260.314 g/mol	logS: -0.62349	SlogP: -1.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0652706	Sterimol/B1: 2.77681	Sterimol/B2: 3.50192	Sterimol/B3: 6.53003
Sterimol/B4: 6.83439	Sterimol/L: 14.4674

Surface and Volume Properties
Accessible surface: 549.921	Positive charged surface: 435.226	Negative charged surface: 114.695	Volume: 258.25
Hydrophobic surface: 333.236	Hydrophilic surface: 216.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00483002
BACHEM-ZINC02390931