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MMsINC code: MMs02486493

Type: Neutral
Formula: C₈H₁₇NO₄

SMILES:

O1C(C)C(O)C(N(C)C)C(O)C1O

InChI:

InChI=1/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/t4-,5-,6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8347 kcal/mol

Physical Properties
Molecular Weight: 191.227 g/mol	logS: 0.61977	SlogP: -1.6245	Reactive groups: 0

Topological Properties
Globularity: 0.295567	Sterimol/B1: 2.12226	Sterimol/B2: 2.45383	Sterimol/B3: 5.10056
Sterimol/B4: 5.71868	Sterimol/L: 9.84363

Surface and Volume Properties
Accessible surface: 372.58	Positive charged surface: 309.85	Negative charged surface: 62.7306	Volume: 181.5
Hydrophobic surface: 219.799	Hydrophilic surface: 152.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02486494
NCID-ZINC05700020