MMsINC Database Search


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MMsINC code: MMs03378496

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](C)C)=C(O)C(c2ccccc2)=C1C

InChI:

InChI=1/C19H19NO3/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12/h4-10,22H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0971 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.06663	SlogP: 1.7974	Reactive groups: 1

Topological Properties
Globularity: 0.0769608	Sterimol/B1: 2.10418	Sterimol/B2: 3.03659	Sterimol/B3: 4.38697
Sterimol/B4: 7.90852	Sterimol/L: 16.5553

Surface and Volume Properties
Accessible surface: 563.068	Positive charged surface: 390.978	Negative charged surface: 166.721	Volume: 312.25
Hydrophobic surface: 455.442	Hydrophilic surface: 107.626

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

MMs03378495
PUBCHEM-ZINC05764977