MMsINC Database Search


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MMsINC code: MMs02227432

Type: Neutral
Formula: C₂₀H₂₂NO₄+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](cc2cc(OC)c(OC)cc2c1)C

InChI:

InChI=1/C20H22NO4/c1-21-12-15-11-20(25-5)19(24-4)10-14(15)8-16(21)13-6-7-17(22-2)18(9-13)23-3/h6-12H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.75 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.47094	SlogP: 3.7249	Reactive groups: 0

Topological Properties
Globularity: 0.0385414	Sterimol/B1: 2.23271	Sterimol/B2: 3.1428	Sterimol/B3: 3.80562
Sterimol/B4: 8.43036	Sterimol/L: 18.1346

Surface and Volume Properties
Accessible surface: 605.862	Positive charged surface: 499.625	Negative charged surface: 94.5306	Volume: 330.875
Hydrophobic surface: 531.983	Hydrophilic surface: 73.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.