MMsINC Database Search


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MMsINC code: MMs02400850

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

Oc1ccccc1\C=C/c1[n+](c2c(cc1)cccc2O)C

InChI:

InChI=1/C18H15NO2/c1-19-15(11-9-13-5-2-3-7-16(13)20)12-10-14-6-4-8-17(21)18(14)19/h2-12,21H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.399 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.51934	SlogP: 3.6051	Reactive groups: 0

Topological Properties
Globularity: 0.264122	Sterimol/B1: 2.28837	Sterimol/B2: 4.17352	Sterimol/B3: 5.03217
Sterimol/B4: 6.12507	Sterimol/L: 12.7978

Surface and Volume Properties
Accessible surface: 468.62	Positive charged surface: 294.837	Negative charged surface: 170.996	Volume: 271.125
Hydrophobic surface: 374.49	Hydrophilic surface: 94.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.