MMsINC Database Search


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MMsINC code: MMs02376474

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C)c1cc(\C=C\c2cc[n+](cc2)C)c(O)cc1

InChI:

InChI=1/C15H15NO2/c1-16-9-7-12(8-10-16)3-4-13-11-14(18-2)5-6-15(13)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)=83.6563 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.24552	SlogP: 2.7549	Reactive groups: 0

Topological Properties
Globularity: 0.00654265	Sterimol/B1: 2.36805	Sterimol/B2: 2.51306	Sterimol/B3: 4.06761
Sterimol/B4: 5.04538	Sterimol/L: 15.9066

Surface and Volume Properties
Accessible surface: 500.072	Positive charged surface: 369.383	Negative charged surface: 130.689	Volume: 248
Hydrophobic surface: 386.135	Hydrophilic surface: 113.937

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.