MMsINC Database Search


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MMsINC code: MMs02437635

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)=84.3176 kcal/mol

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

Topological Properties
Globularity: 0.133756	Sterimol/B1: 2.3553	Sterimol/B2: 3.00289	Sterimol/B3: 3.54144
Sterimol/B4: 4.38754	Sterimol/L: 11.6216

Surface and Volume Properties
Accessible surface: 377.139	Positive charged surface: 268.705	Negative charged surface: 108.434	Volume: 174.5
Hydrophobic surface: 184.97	Hydrophilic surface: 192.169

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.