MMsINC Database Search


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MMsINC code: MMs03515292

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccc(cc1/C(=N/O)/CCCC)C

InChI:

InChI=1/C12H17NO2/c1-3-4-5-11(13-15)10-8-9(2)6-7-12(10)14/h6-8,14-15H,3-5H2,1-2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7754 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.85655	SlogP: 3.06912	Reactive groups: 0

Topological Properties
Globularity: 0.103261	Sterimol/B1: 3.01766	Sterimol/B2: 3.51985	Sterimol/B3: 4.77636
Sterimol/B4: 4.79576	Sterimol/L: 14.3303

Surface and Volume Properties
Accessible surface: 459.359	Positive charged surface: 321.09	Negative charged surface: 138.269	Volume: 220.5
Hydrophobic surface: 334.449	Hydrophilic surface: 124.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.