MMsINC Database Search


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MMsINC code: MMs02955683

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1/C(/NO)=C\C

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/h3-11,18-19H,12H2,1-2H3/b16-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.791 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.30058	SlogP: 3.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0790483	Sterimol/B1: 2.19317	Sterimol/B2: 2.39033	Sterimol/B3: 4.84064
Sterimol/B4: 7.68801	Sterimol/L: 16.9528

Surface and Volume Properties
Accessible surface: 562.818	Positive charged surface: 368.126	Negative charged surface: 194.693	Volume: 288.125
Hydrophobic surface: 461.291	Hydrophilic surface: 101.527

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.