MMsINC Database Search


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MMsINC code: MMs03781853

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7223 kcal/mol

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

Topological Properties
Globularity: 0.153718	Sterimol/B1: 2.36705	Sterimol/B2: 3.02751	Sterimol/B3: 3.10516
Sterimol/B4: 6.14482	Sterimol/L: 9.97481

Surface and Volume Properties
Accessible surface: 356.311	Positive charged surface: 298.061	Negative charged surface: 58.2501	Volume: 163.375
Hydrophobic surface: 187.349	Hydrophilic surface: 168.962

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.