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MMsINC code: MMs03213562

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1CC([NH3+])C(O)C(O)C1CO

InChI:

InChI=1/C6H13NO4/c7-3-2-11-4(1-8)6(10)5(3)9/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)=50.6775 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 1.05863	SlogP: -3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.115974	Sterimol/B1: 2.3992	Sterimol/B2: 2.78439	Sterimol/B3: 3.03877
Sterimol/B4: 5.69359	Sterimol/L: 10.041

Surface and Volume Properties
Accessible surface: 337.036	Positive charged surface: 274.192	Negative charged surface: 62.8437	Volume: 148.625
Hydrophobic surface: 144.854	Hydrophilic surface: 192.182

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

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Parent related molecule:

MMs03213561
PUBCHEM-ZINC05157116