MMsINC Database Search


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MMsINC code: MMs02303917

Type: Ionized
Formula: C₁₂H₂₃N₂O₄+

SMILES:

O(C(=O)C(NCC[NH+]1CC1)CC(OCC)=O)CC

InChI:

InChI=1/C12H22N2O4/c1-3-17-11(15)9-10(12(16)18-4-2)13-5-6-14-7-8-14/h10,13H,3-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.443 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -0.7325	SlogP: -1.6406	Reactive groups: 1

Topological Properties
Globularity: 0.0505209	Sterimol/B1: 2.49163	Sterimol/B2: 3.07117	Sterimol/B3: 3.23384
Sterimol/B4: 9.83007	Sterimol/L: 15.453

Surface and Volume Properties
Accessible surface: 568.437	Positive charged surface: 464.716	Negative charged surface: 103.721	Volume: 264.875
Hydrophobic surface: 429.364	Hydrophilic surface: 139.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02303916
NCID-ZINC01667814