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MMsINC code: MMs03886684

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8044 kcal/mol

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

Topological Properties
Globularity: 0.175963	Sterimol/B1: 3.43965	Sterimol/B2: 3.98843	Sterimol/B3: 4.7325
Sterimol/B4: 6.75792	Sterimol/L: 13.2091

Surface and Volume Properties
Accessible surface: 546.393	Positive charged surface: 345.832	Negative charged surface: 200.561	Volume: 297.125
Hydrophobic surface: 377.643	Hydrophilic surface: 168.75

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

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Parent related molecule:

MMs03886683
PUBCHEM-ZINC06882727