MMsINC Database Search


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MMsINC code: MMs02486495

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8387 kcal/mol

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

Topological Properties
Globularity: 0.149205	Sterimol/B1: 2.87929	Sterimol/B2: 3.00012	Sterimol/B3: 3.34849
Sterimol/B4: 6.24525	Sterimol/L: 10.757

Surface and Volume Properties
Accessible surface: 377.136	Positive charged surface: 315.01	Negative charged surface: 62.126	Volume: 181.25
Hydrophobic surface: 233.552	Hydrophilic surface: 143.584

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

MMs02486496
NCID-ZINC05700022