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MMsINC code: MMs02176431

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1cc2CC[NH+]3C(Cc4cc(O)c(OC)cc4C3)c2cc1O

InChI:

InChI=1/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0724 kcal/mol

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

Topological Properties
Globularity: 0.0272747	Sterimol/B1: 2.49905	Sterimol/B2: 3.56944	Sterimol/B3: 4.72633
Sterimol/B4: 4.73324	Sterimol/L: 18.6475

Surface and Volume Properties
Accessible surface: 569.409	Positive charged surface: 442.772	Negative charged surface: 126.637	Volume: 315.625
Hydrophobic surface: 456.352	Hydrophilic surface: 113.057

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:

MMs02176430
MDPI-ZINC03136351