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MMsINC code: MMs02352952

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1ccc2c(C3[NH+](C(C2)c2cc(O)c(OC)cc2C3)C)c1O

InChI:

InChI=1/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.524 kcal/mol

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

Topological Properties
Globularity: 0.221843	Sterimol/B1: 2.3812	Sterimol/B2: 3.04809	Sterimol/B3: 5.47819
Sterimol/B4: 8.54464	Sterimol/L: 14.3056

Surface and Volume Properties
Accessible surface: 554.721	Positive charged surface: 445.073	Negative charged surface: 109.649	Volume: 313.875
Hydrophobic surface: 440.6	Hydrophilic surface: 114.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02352951
NCID-ZINC01729820