MMsINC Database Search


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MMsINC code: MMs03416906

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(O)C([NH3+])C(O)CC1CO

InChI:

InChI=1/C6H13NO4/c7-5-4(9)1-3(2-8)11-6(5)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4543 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 0.97613	SlogP: -2.9426	Reactive groups: 0

Topological Properties
Globularity: 0.119521	Sterimol/B1: 2.81677	Sterimol/B2: 3.00047	Sterimol/B3: 3.03039
Sterimol/B4: 5.85528	Sterimol/L: 10.1072

Surface and Volume Properties
Accessible surface: 340.496	Positive charged surface: 273.853	Negative charged surface: 66.6428	Volume: 150.5
Hydrophobic surface: 138.643	Hydrophilic surface: 201.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03416905
PUBCHEM-ZINC05851327