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MMsINC code: MMs00349317

Type: Ionized
Formula: C₁₇H₂₃N₂O₅+

SMILES:

O(C)c1ccccc1C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-5-3-4-6-13(12)24-2)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,15,18,20,22H,7-10H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6966 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -1.69245	SlogP: -0.3692	Reactive groups: 1

Topological Properties
Globularity: 0.226427	Sterimol/B1: 2.12072	Sterimol/B2: 5.24574	Sterimol/B3: 6.37067
Sterimol/B4: 7.38518	Sterimol/L: 14.2681

Surface and Volume Properties
Accessible surface: 592.378	Positive charged surface: 425.315	Negative charged surface: 167.063	Volume: 323
Hydrophobic surface: 402.059	Hydrophilic surface: 190.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00349312
ASINEX-ZINC04535647