MMsINC Database Search


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MMsINC code: MMs03169543

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O1c2cc(ccc2OC1)\C=C\c1[n+](cccc1)CC

InChI:

InChI=1/C16H16NO2/c1-2-17-10-4-3-5-14(17)8-6-13-7-9-15-16(11-13)19-12-18-15/h3-11H,2,12H2,1H3/q+1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.139 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -2.67887	SlogP: 3.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0259552	Sterimol/B1: 2.09576	Sterimol/B2: 2.55472	Sterimol/B3: 3.54634
Sterimol/B4: 7.28982	Sterimol/L: 15.7941

Surface and Volume Properties
Accessible surface: 493.38	Positive charged surface: 320.246	Negative charged surface: 173.134	Volume: 256
Hydrophobic surface: 389.943	Hydrophilic surface: 103.437

Pharmacophoric Properties
Hydrogen bond donors: 0	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.