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MMsINC code: MMs02393783

Type: Ionized
Formula: C₆H₁₆NO₅+

SMILES:

OC(C([NH3+])CO)C(O)C(O)CO

InChI:

InChI=1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,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)=39.6136 kcal/mol

Physical Properties
Molecular Weight: 182.196 g/mol	logS: 1.75519	SlogP: -4.3358	Reactive groups: 0

Topological Properties
Globularity: 0.138904	Sterimol/B1: 2.43742	Sterimol/B2: 3.39449	Sterimol/B3: 3.63986
Sterimol/B4: 5.1263	Sterimol/L: 11.8087

Surface and Volume Properties
Accessible surface: 374.067	Positive charged surface: 299.253	Negative charged surface: 74.8145	Volume: 165.125
Hydrophobic surface: 121.052	Hydrophilic surface: 253.015

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02393782
NCID-ZINC04692162