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MMsINC code: MMs02176019

Type: Ionized
Formula: C₁₈H₂₂NO₃+

SMILES:

O(C)c1cc2c(cc1O)C([NH+](CC2O)C)Cc1ccccc1

InChI:

InChI=1/C18H21NO3/c1-19-11-17(21)14-10-18(22-2)16(20)9-13(14)15(19)8-12-6-4-3-5-7-12/h3-7,9-10,15,17,20-21H,8,11H2,1-2H3/p+1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4296 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -2.6696	SlogP: 1.43727	Reactive groups: 0

Topological Properties
Globularity: 0.280918	Sterimol/B1: 2.31288	Sterimol/B2: 4.1534	Sterimol/B3: 4.93145
Sterimol/B4: 7.90052	Sterimol/L: 13.8342

Surface and Volume Properties
Accessible surface: 526.801	Positive charged surface: 389.479	Negative charged surface: 137.322	Volume: 307
Hydrophobic surface: 413.209	Hydrophilic surface: 113.592

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

MMs02176018
MDPI-ZINC01719170