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MMsINC code: MMs03781859

Type: Ionized
Formula: C₁₆H₂₀NO₄+

SMILES:

O(C(=O)c1ccccc1)C1CC2[NH2+]C(CC2)C1C(OC)=O

InChI:

InChI=1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/p+1/t11-,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7641 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -2.5768	SlogP: 0.4993	Reactive groups: 0

Topological Properties
Globularity: 0.242782	Sterimol/B1: 2.14364	Sterimol/B2: 4.00005	Sterimol/B3: 4.46441
Sterimol/B4: 8.47765	Sterimol/L: 12.6732

Surface and Volume Properties
Accessible surface: 497.819	Positive charged surface: 355.665	Negative charged surface: 142.154	Volume: 278.75
Hydrophobic surface: 406.1	Hydrophilic surface: 91.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03781858
PUBCHEM-ZINC06523803