MMsINC Database Search


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MMsINC code: MMs03569142

Type: Ionized
Formula: C₁₁H₂₁NO₅

SMILES:

O1CC(O)C(O)C([O-])C1(O)C[NH+]1CCCCC1

InChI:

InChI=1/C11H20NO5/c13-8-6-17-11(16,10(15)9(8)14)7-12-4-2-1-3-5-12/h8-10,13-14,16H,1-7H2/q-1/p+1/t8-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8778 kcal/mol

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

Topological Properties
Globularity: 0.108	Sterimol/B1: 3.23879	Sterimol/B2: 3.56888	Sterimol/B3: 3.77298
Sterimol/B4: 4.2185	Sterimol/L: 13.0048

Surface and Volume Properties
Accessible surface: 440.796	Positive charged surface: 339.213	Negative charged surface: 101.583	Volume: 229.375
Hydrophobic surface: 303.797	Hydrophilic surface: 136.999

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

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Parent related molecule:

MMs03569141
PUBCHEM-ZINC06158130