MMsINC Database Search


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MMsINC code: MMs03195292

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1CCOc2c1cc(cc2)/C(=N/O)/CCc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-18-15(8-6-13-4-2-1-3-5-13)14-7-9-16-17(12-14)21-11-10-20-16/h1-5,7,9,12,19H,6,8,10-11H2/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0014 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.4659	SlogP: 3.26887	Reactive groups: 0

Topological Properties
Globularity: 0.0585397	Sterimol/B1: 3.12226	Sterimol/B2: 3.57311	Sterimol/B3: 3.93301
Sterimol/B4: 6.27622	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 534.279	Positive charged surface: 361.137	Negative charged surface: 173.142	Volume: 276
Hydrophobic surface: 449.332	Hydrophilic surface: 84.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.