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MMsINC code: MMs00757479

Type: Ionized
Formula: C₁₇H₂₆N₂O₄

SMILES:

OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C(C[O-])(CO)CO

InChI:

InChI=1/C17H25N2O4/c1-12-13(2)19(16-6-4-3-5-15(12)16)8-14(23)7-18-17(9-20,10-21)11-22/h3-6,14,18,20-21,23H,7-11H2,1-2H3/q-1/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7317 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -1.04656	SlogP: -0.39726	Reactive groups: 0

Topological Properties
Globularity: 0.0726098	Sterimol/B1: 3.23274	Sterimol/B2: 3.33658	Sterimol/B3: 4.01989
Sterimol/B4: 7.3812	Sterimol/L: 15.6781

Surface and Volume Properties
Accessible surface: 572.639	Positive charged surface: 373.984	Negative charged surface: 193.552	Volume: 323.5
Hydrophobic surface: 414.311	Hydrophilic surface: 158.328

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

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Parent related molecule:

MMs00757478
CHEMBRIDGE-ZINC03905380