MMsINC Database Search


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MMsINC code: MMs00483407

Type: Ionized
Formula: C₁₆H₂₀NO₆-

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3473 kcal/mol

Physical Properties
Molecular Weight: 322.337 g/mol	logS: -3.30204	SlogP: 1.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0541015	Sterimol/B1: 2.42797	Sterimol/B2: 2.77689	Sterimol/B3: 4.52519
Sterimol/B4: 9.49918	Sterimol/L: 16.0386

Surface and Volume Properties
Accessible surface: 601.027	Positive charged surface: 345.752	Negative charged surface: 255.275	Volume: 306.75
Hydrophobic surface: 393.265	Hydrophilic surface: 207.762

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

search links for this molecule:

Parent related molecule:

MMs00483406
BACHEM-ZINC02522622