MMsINC Database Search


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MMsINC code: MMs03781852

Type: Neutral
Formula: C₇H₁₅NO₄

SMILES:

OC1C(O)C(O)N(CC1CO)C

InChI:

InChI=1/C7H15NO4/c1-8-2-4(3-9)5(10)6(11)7(8)12/h4-7,9-12H,2-3H2,1H3/t4-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3215 kcal/mol

Physical Properties
Molecular Weight: 177.2 g/mol	logS: 1.21583	SlogP: -2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.206193	Sterimol/B1: 2.39394	Sterimol/B2: 3.04847	Sterimol/B3: 3.28702
Sterimol/B4: 6.60055	Sterimol/L: 9.75695

Surface and Volume Properties
Accessible surface: 351.483	Positive charged surface: 299.644	Negative charged surface: 51.8388	Volume: 166.375
Hydrophobic surface: 193.104	Hydrophilic surface: 158.379

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.