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MMsINC code: MMs02895515

Type: Ionized
Formula: C₁₅H₂₁N₂O₅+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(occ2)cc1C(OC)=O

InChI:

InChI=1/C15H20N2O5/c1-20-15(19)13-8-14-12(2-5-22-14)17(13)10-11(18)9-16-3-6-21-7-4-16/h2,5,8,11,18H,3-4,6-7,9-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0464 kcal/mol

Physical Properties
Molecular Weight: 309.342 g/mol	logS: -1.63333	SlogP: -0.4367	Reactive groups: 0

Topological Properties
Globularity: 0.110613	Sterimol/B1: 2.06877	Sterimol/B2: 3.10863	Sterimol/B3: 4.26628
Sterimol/B4: 9.4475	Sterimol/L: 13.8953

Surface and Volume Properties
Accessible surface: 536.471	Positive charged surface: 392.843	Negative charged surface: 143.628	Volume: 290.625
Hydrophobic surface: 423.039	Hydrophilic surface: 113.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02895514
PUBCHEM-ZINC02531958