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MMsINC code: MMs02406191

Type: Ionized
Formula: C₆H₁₄NO₅+

SMILES:

O1C(C[NH3+])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H13NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/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)=39.485 kcal/mol

Physical Properties
Molecular Weight: 180.18 g/mol	logS: 1.38044	SlogP: -3.9718	Reactive groups: 0

Topological Properties
Globularity: 0.190352	Sterimol/B1: 3.27547	Sterimol/B2: 3.354	Sterimol/B3: 3.74255
Sterimol/B4: 4.67283	Sterimol/L: 10.302

Surface and Volume Properties
Accessible surface: 343.82	Positive charged surface: 279.568	Negative charged surface: 64.2513	Volume: 154.75
Hydrophobic surface: 113.264	Hydrophilic surface: 230.556

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs02406190
NCID-ZINC04787860