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MMsINC code: MMs02252334

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)c(O)c(OC)cc4)C

InChI:

InChI=1/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6325 kcal/mol

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -3.40292	SlogP: 1.54544	Reactive groups: 0

Topological Properties
Globularity: 0.0499385	Sterimol/B1: 2.07561	Sterimol/B2: 3.09166	Sterimol/B3: 3.56947
Sterimol/B4: 10.958	Sterimol/L: 14.1085

Surface and Volume Properties
Accessible surface: 554.791	Positive charged surface: 448.874	Negative charged surface: 97.768	Volume: 315.75
Hydrophobic surface: 455.414	Hydrophilic surface: 99.377

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

search links for this molecule:

Parent related molecule:

MMs02252333
NCID-ZINC01598894