MMsINC Database Search


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MMsINC code: MMs01771753

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C15H16NO2/c1-12-4-3-9-16(10-12)11-15(17)13-5-7-14(18-2)8-6-13/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)=76.5402 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.30646	SlogP: 2.44042	Reactive groups: 0

Topological Properties
Globularity: 0.0757338	Sterimol/B1: 2.33567	Sterimol/B2: 2.8576	Sterimol/B3: 4.39384
Sterimol/B4: 6.06291	Sterimol/L: 16.1976

Surface and Volume Properties
Accessible surface: 488.114	Positive charged surface: 335.774	Negative charged surface: 152.34	Volume: 249
Hydrophobic surface: 424.902	Hydrophilic surface: 63.212

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.