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MMsINC code: MMs02180991

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2)C)CCc1ccc(O)cc1

InChI:

InChI=1/C19H23NO3/c1-20-10-9-14-11-19(23-2)18(22)12-16(14)17(20)8-5-13-3-6-15(21)7-4-13/h3-4,6-7,11-12,17,21-22H,5,8-10H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9802 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -2.77343	SlogP: 1.94654	Reactive groups: 0

Topological Properties
Globularity: 0.085739	Sterimol/B1: 2.32446	Sterimol/B2: 3.05981	Sterimol/B3: 3.92139
Sterimol/B4: 8.81632	Sterimol/L: 15.8531

Surface and Volume Properties
Accessible surface: 568.333	Positive charged surface: 417.727	Negative charged surface: 150.606	Volume: 322.875
Hydrophobic surface: 442.898	Hydrophilic surface: 125.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02180990
MDPI-ZINC03847470