MMsINC Database Search


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MMsINC code: MMs00498281

Type: Ionized
Formula: C₁₉H₂₀NO₄+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+](C)C)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO4/c1-20(2)10-14-16(21)8-9-17-18(14)15(11-24-17)19(22)12-4-6-13(23-3)7-5-12/h4-9,11,21H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3408 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -4.43851	SlogP: 2.2889	Reactive groups: 0

Topological Properties
Globularity: 0.0710533	Sterimol/B1: 2.21781	Sterimol/B2: 2.65583	Sterimol/B3: 3.90907
Sterimol/B4: 9.09267	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 567.994	Positive charged surface: 413.131	Negative charged surface: 152.086	Volume: 316.625
Hydrophobic surface: 458.412	Hydrophilic surface: 109.582

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

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:

MMs00498280
CHEMBLOCK-ZINC00105837