MMsINC Database Search


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MMsINC code: MMs02435040

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

O1C2OC(OC2C(O)C1CN)(C)C

InChI:

InChI=1/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/t4-,5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7955 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.39607	SlogP: -0.8176	Reactive groups: 0

Topological Properties
Globularity: 0.134569	Sterimol/B1: 2.13911	Sterimol/B2: 3.47246	Sterimol/B3: 4.05623
Sterimol/B4: 4.11052	Sterimol/L: 11.6273

Surface and Volume Properties
Accessible surface: 383.19	Positive charged surface: 284.625	Negative charged surface: 98.5648	Volume: 174.875
Hydrophobic surface: 186.205	Hydrophilic surface: 196.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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.