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MMsINC code: MMs02134853

Type: Ionized
Formula: C₁₉H₂₂NO₅+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]CC(O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0962 kcal/mol

Physical Properties
Molecular Weight: 344.387 g/mol	logS: -3.01054	SlogP: 1.3876	Reactive groups: 0

Topological Properties
Globularity: 0.0312584	Sterimol/B1: 2.50559	Sterimol/B2: 3.7307	Sterimol/B3: 4.25839
Sterimol/B4: 4.76251	Sterimol/L: 21.614

Surface and Volume Properties
Accessible surface: 639.251	Positive charged surface: 432.8	Negative charged surface: 206.451	Volume: 333.625
Hydrophobic surface: 479.583	Hydrophilic surface: 159.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02134852
MAYBRIDGE-ZINC00119031