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MMsINC code: MMs00478432

Type: Ionized
Formula: C₁₆H₂₃N₂O₄+

SMILES:

O(C)C=1C(=O)Nc2c(cccc2)C=1OCC(O)C[NH2+]C(C)C

InChI:

InChI=1/C16H22N2O4/c1-10(2)17-8-11(19)9-22-14-12-6-4-5-7-13(12)18-16(20)15(14)21-3/h4-7,10-11,17,19H,8-9H2,1-3H3,(H,18,20)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8784 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -2.58244	SlogP: 0.303	Reactive groups: 0

Topological Properties
Globularity: 0.0358229	Sterimol/B1: 3.19668	Sterimol/B2: 3.62421	Sterimol/B3: 4.39633
Sterimol/B4: 7.10276	Sterimol/L: 16.8282

Surface and Volume Properties
Accessible surface: 573.205	Positive charged surface: 418.982	Negative charged surface: 154.223	Volume: 304.5
Hydrophobic surface: 420.145	Hydrophilic surface: 153.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00478431
AURORAFEINCHEMIE-ZINC06666100