MMsINC Database Search


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MMsINC code: MMs02437634

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

O1C2OC(OC2C(N)C1CO)(C)C

InChI:

InChI=1/C8H15NO4/c1-8(2)12-6-5(9)4(3-10)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)=70.0619 kcal/mol

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

Topological Properties
Globularity: 0.228699	Sterimol/B1: 2.11671	Sterimol/B2: 3.64314	Sterimol/B3: 3.76437
Sterimol/B4: 5.67656	Sterimol/L: 10.2176

Surface and Volume Properties
Accessible surface: 366.773	Positive charged surface: 272.224	Negative charged surface: 94.5496	Volume: 173.5
Hydrophobic surface: 194.661	Hydrophilic surface: 172.112

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.