MMsINC Database Search


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MMsINC code: MMs00785189

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1/C(=N\O)/CC

InChI:

InChI=1/C17H19NO3/c1-3-16(18-19)15-10-9-14(11-17(15)20-2)21-12-13-7-5-4-6-8-13/h4-11,19H,3,12H2,1-2H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.012 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.5828	SlogP: 4.1289	Reactive groups: 0

Topological Properties
Globularity: 0.052978	Sterimol/B1: 2.4987	Sterimol/B2: 2.89465	Sterimol/B3: 4.46691
Sterimol/B4: 8.0267	Sterimol/L: 16.9715

Surface and Volume Properties
Accessible surface: 563.11	Positive charged surface: 375.409	Negative charged surface: 187.702	Volume: 287.875
Hydrophobic surface: 466.544	Hydrophilic surface: 96.566

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.