MMsINC Database Search


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MMsINC code: MMs00078784

Type: Ionized
Formula: C₁₉H₂₀NO₄+

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1c(C[NH+](C)C)c(O)cc2

InChI:

InChI=1/C19H19NO4/c1-20(2)10-14-16(21)9-8-13-18(22)15(11-24-19(13)14)12-6-4-5-7-17(12)23-3/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)=71.3404 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.79477	SlogP: 1.9279	Reactive groups: 1

Topological Properties
Globularity: 0.140182	Sterimol/B1: 3.11129	Sterimol/B2: 4.34172	Sterimol/B3: 5.6638
Sterimol/B4: 5.86354	Sterimol/L: 15.1662

Surface and Volume Properties
Accessible surface: 584.024	Positive charged surface: 428.573	Negative charged surface: 155.45	Volume: 319.875
Hydrophobic surface: 463.755	Hydrophilic surface: 120.269

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:

MMs00078783
ASINEX-ZINC00123350