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MMsINC code: MMs03175762

Type: Ionized
Formula: C₁₉H₂₅O₄-

SMILES:

O(C(CC(C)C)C1CCCCC1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H26O4/c1-13(2)12-17(14-8-4-3-5-9-14)23-19(22)16-11-7-6-10-15(16)18(20)21/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,20,21)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6069 kcal/mol

Physical Properties
Molecular Weight: 317.405 g/mol	logS: -5.73025	SlogP: 3.2019	Reactive groups: 0

Topological Properties
Globularity: 0.158185	Sterimol/B1: 2.20642	Sterimol/B2: 3.33616	Sterimol/B3: 5.54725
Sterimol/B4: 8.37141	Sterimol/L: 13.3861

Surface and Volume Properties
Accessible surface: 571.327	Positive charged surface: 362.336	Negative charged surface: 208.991	Volume: 322.75
Hydrophobic surface: 441.235	Hydrophilic surface: 130.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03175761
PUBCHEM-ZINC04824451