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MMsINC code: MMs03623929

Type: Ionized
Formula: C₁₆H₂₃N₂O₄+

SMILES:

o1c2cc(n(c2cc1)CC(O)C[NH+]1CCCCC1)C(OC)=O

InChI:

InChI=1/C16H22N2O4/c1-21-16(20)14-9-15-13(5-8-22-15)18(14)11-12(19)10-17-6-3-2-4-7-17/h5,8-9,12,19H,2-4,6-7,10-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.138 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -2.096	SlogP: 0.717	Reactive groups: 0

Topological Properties
Globularity: 0.0978482	Sterimol/B1: 1.98181	Sterimol/B2: 3.53698	Sterimol/B3: 3.7215
Sterimol/B4: 9.87091	Sterimol/L: 14.1596

Surface and Volume Properties
Accessible surface: 549.05	Positive charged surface: 400.906	Negative charged surface: 148.143	Volume: 301.5
Hydrophobic surface: 462.624	Hydrophilic surface: 86.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03623928
PUBCHEM-ZINC06228870