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MMsINC code: MMs02367450

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O1C(C)C(O)C([NH3+])CC1OCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO3/c1-13-19(21)17(20)11-18(23-13)22-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17-19,21H,11-12,20H2,1H3/p+1/t13-,17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9783 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -4.09308	SlogP: 2.2429	Reactive groups: 0

Topological Properties
Globularity: 0.0608509	Sterimol/B1: 2.29896	Sterimol/B2: 3.32152	Sterimol/B3: 4.51263
Sterimol/B4: 7.12753	Sterimol/L: 18.3828

Surface and Volume Properties
Accessible surface: 603.898	Positive charged surface: 414.842	Negative charged surface: 184.878	Volume: 321.875
Hydrophobic surface: 480.074	Hydrophilic surface: 123.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02367449
NCID-ZINC01761337