MMsINC Database Search


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MMsINC code: MMs02370145

Type: Neutral
Formula: C₁₈H₁₈NO₃+

SMILES:

O(c1cc2c(cc1OC)cc[n+](c2)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H18NO3/c1-19-9-8-13-10-17(21-3)18(11-14(13)12-19)22-16-6-4-15(20-2)5-7-16/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.987 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.75771	SlogP: 3.833	Reactive groups: 0

Topological Properties
Globularity: 0.0664919	Sterimol/B1: 1.969	Sterimol/B2: 3.42398	Sterimol/B3: 4.02498
Sterimol/B4: 10.8479	Sterimol/L: 14.9312

Surface and Volume Properties
Accessible surface: 553.268	Positive charged surface: 432.348	Negative charged surface: 112.12	Volume: 293.375
Hydrophobic surface: 479.484	Hydrophilic surface: 73.784

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.