MMsINC Database Search


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MMsINC code: MMs02437636

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)=57.7823 kcal/mol

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

Topological Properties
Globularity: 0.158215	Sterimol/B1: 2.62737	Sterimol/B2: 3.91481	Sterimol/B3: 4.00568
Sterimol/B4: 4.87127	Sterimol/L: 10.0437

Surface and Volume Properties
Accessible surface: 371.993	Positive charged surface: 279.673	Negative charged surface: 92.3201	Volume: 176.875
Hydrophobic surface: 184.96	Hydrophilic surface: 187.033

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.