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MMsINC code: MMs02546454

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.297 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -2.99091	SlogP: 1.65247	Reactive groups: 0

Topological Properties
Globularity: 0.106899	Sterimol/B1: 2.31761	Sterimol/B2: 3.28337	Sterimol/B3: 3.83442
Sterimol/B4: 9.00846	Sterimol/L: 14.7635

Surface and Volume Properties
Accessible surface: 570.78	Positive charged surface: 345.105	Negative charged surface: 225.675	Volume: 295.375
Hydrophobic surface: 401.34	Hydrophilic surface: 169.44

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

MMs02546453
OAKWOOD-ZINC02572717