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MMsINC code: MMs02352946

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1cc2C3[NH+](C(Cc2cc1O)c1cc(O)c(OC)cc1C3)C

InChI:

InChI=1/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5593 kcal/mol

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -2.74444	SlogP: 1.71524	Reactive groups: 0

Topological Properties
Globularity: 0.212048	Sterimol/B1: 2.44699	Sterimol/B2: 2.51245	Sterimol/B3: 6.40364
Sterimol/B4: 7.94325	Sterimol/L: 14.3188

Surface and Volume Properties
Accessible surface: 558.604	Positive charged surface: 447.469	Negative charged surface: 111.135	Volume: 315.5
Hydrophobic surface: 433.734	Hydrophilic surface: 124.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02352945
NCID-ZINC01729817