MMsINC Database Search


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MMsINC code: MMs03267011

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

OC1C(O)C([NH3+])CC(O)C1O

InChI:

InChI=1/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2707 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 1.20204	SlogP: -3.5558	Reactive groups: 0

Topological Properties
Globularity: 0.151163	Sterimol/B1: 2.69355	Sterimol/B2: 2.84493	Sterimol/B3: 3.0653
Sterimol/B4: 5.82104	Sterimol/L: 9.32194

Surface and Volume Properties
Accessible surface: 331.355	Positive charged surface: 261.521	Negative charged surface: 69.8344	Volume: 146.5
Hydrophobic surface: 108.366	Hydrophilic surface: 222.989

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03267010
PUBCHEM-ZINC05426354