MMsINC Database Search


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MMsINC code: MMs02998527

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O=C(CC)c1ccc[n+](c1)CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.112 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -2.60965	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0633049	Sterimol/B1: 2.30466	Sterimol/B2: 3.44989	Sterimol/B3: 3.88162
Sterimol/B4: 6.732	Sterimol/L: 16.7945

Surface and Volume Properties
Accessible surface: 505.491	Positive charged surface: 319.97	Negative charged surface: 185.521	Volume: 259.5
Hydrophobic surface: 398.801	Hydrophilic surface: 106.69

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.