MMsINC Database Search


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MMsINC code: MMs03033367

Type: Ionized
Formula: C₁₄H₂₁N₂O₅-

SMILES:

O(C(=O)NCC(=O)N1CCCC1C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C14H22N2O5/c17-12(16-8-4-7-11(16)13(18)19)9-15-14(20)21-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,15,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5165 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.18632	SlogP: -0.2138	Reactive groups: 0

Topological Properties
Globularity: 0.0465591	Sterimol/B1: 3.58752	Sterimol/B2: 3.83949	Sterimol/B3: 3.92433
Sterimol/B4: 4.39753	Sterimol/L: 17.2828

Surface and Volume Properties
Accessible surface: 554.583	Positive charged surface: 388.453	Negative charged surface: 166.13	Volume: 276.5
Hydrophobic surface: 385.018	Hydrophilic surface: 169.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03033366
PUBCHEM-ZINC03648036