MMsINC Database Search


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MMsINC code: MMs03715381

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccccc1\C=N\C(CC)(CO)C

InChI:

InChI=1/C12H17NO2/c1-3-12(2,9-14)13-8-10-6-4-5-7-11(10)15/h4-8,14-15H,3,9H2,1-2H3/b13-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4748 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.77746	SlogP: 1.9721	Reactive groups: 0

Topological Properties
Globularity: 0.111423	Sterimol/B1: 3.0973	Sterimol/B2: 3.72042	Sterimol/B3: 4.32645
Sterimol/B4: 4.56447	Sterimol/L: 13.3978

Surface and Volume Properties
Accessible surface: 440.708	Positive charged surface: 297.49	Negative charged surface: 143.218	Volume: 216.5
Hydrophobic surface: 316.867	Hydrophilic surface: 123.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.