MMsINC Database Search


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MMsINC code: MMs02437637

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)=77.2172 kcal/mol

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

Topological Properties
Globularity: 0.138186	Sterimol/B1: 2.12953	Sterimol/B2: 3.50876	Sterimol/B3: 3.94779
Sterimol/B4: 4.01131	Sterimol/L: 11.5615

Surface and Volume Properties
Accessible surface: 381.002	Positive charged surface: 284.675	Negative charged surface: 96.3265	Volume: 174.5
Hydrophobic surface: 187.044	Hydrophilic surface: 193.958

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.