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MMsINC code: MMs02854052

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1c2c(CC3[NH+](C2)CCc2cc(OC)c(O)cc23)ccc1O

InChI:

InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6308 kcal/mol

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

Topological Properties
Globularity: 0.0329685	Sterimol/B1: 2.45769	Sterimol/B2: 3.67297	Sterimol/B3: 4.15484
Sterimol/B4: 5.28365	Sterimol/L: 17.1543

Surface and Volume Properties
Accessible surface: 560.959	Positive charged surface: 426.948	Negative charged surface: 134.011	Volume: 316.5
Hydrophobic surface: 449.866	Hydrophilic surface: 111.093

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

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:

MMs02854051
PUBCHEM-ZINC02018387