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MMsINC code: MMs00793757

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CCC(C(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)17-15(18)10-9-14(11(2)3)16(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0214 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.41867	SlogP: 1.8261	Reactive groups: 0

Topological Properties
Globularity: 0.0185309	Sterimol/B1: 3.01375	Sterimol/B2: 3.47282	Sterimol/B3: 3.80725
Sterimol/B4: 5.03653	Sterimol/L: 19.9409

Surface and Volume Properties
Accessible surface: 581.047	Positive charged surface: 368.738	Negative charged surface: 212.309	Volume: 295.75
Hydrophobic surface: 403.945	Hydrophilic surface: 177.102

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:

MMs00793756
CHEMBRIDGE-ZINC04824003