MMsINC Database Search


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MMsINC code: MMs02413255

Type: Ionized
Formula: C₁₁H₂₁NO₅

SMILES:

O1C(O)(C[NH+]2CCCCC2)C([O-])C(O)C1CO

InChI:

InChI=1/C11H20NO5/c13-6-8-9(14)10(15)11(16,17-8)7-12-4-2-1-3-5-12/h8-10,13-14,16H,1-7H2/q-1/p+1/t8-,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.675 kcal/mol

Physical Properties
Molecular Weight: 247.291 g/mol	logS: 0.17301	SlogP: -2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.111835	Sterimol/B1: 2.86977	Sterimol/B2: 3.76757	Sterimol/B3: 4.03217
Sterimol/B4: 5.5378	Sterimol/L: 12.384

Surface and Volume Properties
Accessible surface: 447.982	Positive charged surface: 342.643	Negative charged surface: 105.339	Volume: 232.25
Hydrophobic surface: 310.502	Hydrophilic surface: 137.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs02413254
NCID-ZINC04896144