MMsINC Database Search


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MMsINC code: MMs00431636

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C)c1cc(O)c(cc1)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C15H15NO2/c1-16-10-4-3-5-13(16)8-6-12-7-9-14(18-2)11-15(12)17/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4453 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.08499	SlogP: 2.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0109363	Sterimol/B1: 2.08685	Sterimol/B2: 2.1002	Sterimol/B3: 2.78406
Sterimol/B4: 7.20964	Sterimol/L: 16.1383

Surface and Volume Properties
Accessible surface: 481.956	Positive charged surface: 338.844	Negative charged surface: 143.112	Volume: 246.5
Hydrophobic surface: 382.891	Hydrophilic surface: 99.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.