MMsINC Database Search


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MMsINC code: MMs03368381

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1C(OCC1C(OCc1ccccc1)=N)(C)C

InChI:

InChI=1/C13H17NO3/c1-13(2)16-9-11(17-13)12(14)15-8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/b14-12+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0605 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.11187	SlogP: 2.59837	Reactive groups: 1

Topological Properties
Globularity: 0.12454	Sterimol/B1: 3.17485	Sterimol/B2: 3.22221	Sterimol/B3: 4.16272
Sterimol/B4: 5.9737	Sterimol/L: 13.4534

Surface and Volume Properties
Accessible surface: 482.103	Positive charged surface: 315.6	Negative charged surface: 166.504	Volume: 237.5
Hydrophobic surface: 366.177	Hydrophilic surface: 115.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.