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MMsINC code: MMs03168193

Type: Ionized
Formula: C₁₆H₂₀NO₆-

SMILES:

O(C(C)(C)C)C(=O)C(NC(OCc1ccccc1)=O)CC(=O)[O-]

InChI:

InChI=1/C16H21NO6/c1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8446 kcal/mol

Physical Properties
Molecular Weight: 322.337 g/mol	logS: -3.13584	SlogP: 1.0295	Reactive groups: 0

Topological Properties
Globularity: 0.0773311	Sterimol/B1: 2.34068	Sterimol/B2: 2.84254	Sterimol/B3: 5.64203
Sterimol/B4: 5.88549	Sterimol/L: 17.373

Surface and Volume Properties
Accessible surface: 588.352	Positive charged surface: 344.477	Negative charged surface: 243.874	Volume: 304.25
Hydrophobic surface: 397.808	Hydrophilic surface: 190.544

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

MMs03168192
PUBCHEM-ZINC04764604