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MMsINC code: MMs02418249

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1CC(O)C([NH3+])C(O)C1OC

InChI:

InChI=1/C6H13NO4/c1-10-6-5(9)4(7)3(8)2-11-6/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6931 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 0.83272	SlogP: -2.6786	Reactive groups: 0

Topological Properties
Globularity: 0.139951	Sterimol/B1: 2.8274	Sterimol/B2: 3.24867	Sterimol/B3: 4.07127
Sterimol/B4: 4.3822	Sterimol/L: 10.4183

Surface and Volume Properties
Accessible surface: 343.404	Positive charged surface: 303.473	Negative charged surface: 39.9306	Volume: 149.5
Hydrophobic surface: 194.474	Hydrophilic surface: 148.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02418248
NCID-ZINC04946593