MMsINC Database Search


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MMsINC code: MMs02670664

Type: Neutral
Formula: C₁₄H₁₆NO₂+

SMILES:

O(Cc1[n+](cccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H16NO2/c1-15-10-4-3-5-12(15)11-17-14-8-6-13(16-2)7-9-14/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6916 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -2.01794	SlogP: 2.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0103513	Sterimol/B1: 2.10627	Sterimol/B2: 2.3779	Sterimol/B3: 2.51322
Sterimol/B4: 6.68715	Sterimol/L: 15.9987

Surface and Volume Properties
Accessible surface: 469.239	Positive charged surface: 342.668	Negative charged surface: 126.571	Volume: 236.875
Hydrophobic surface: 407.982	Hydrophilic surface: 61.257

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.