MMsINC Database Search


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MMsINC code: MMs03247568

Type: Ionized
Formula: C₁₆H₂₁O₄-

SMILES:

O(C1CCCCC1O)c1ccc(cc1)C(C(=O)[O-])(C)C

InChI:

InChI=1/C16H22O4/c1-16(2,15(18)19)11-7-9-12(10-8-11)20-14-6-4-3-5-13(14)17/h7-10,13-14,17H,3-6H2,1-2H3,(H,18,19)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3683 kcal/mol

Physical Properties
Molecular Weight: 277.34 g/mol	logS: -2.8835	SlogP: 1.3964	Reactive groups: 0

Topological Properties
Globularity: 0.0703891	Sterimol/B1: 3.32016	Sterimol/B2: 3.47427	Sterimol/B3: 4.09866
Sterimol/B4: 5.28069	Sterimol/L: 15.2297

Surface and Volume Properties
Accessible surface: 518.229	Positive charged surface: 335.346	Negative charged surface: 182.883	Volume: 278
Hydrophobic surface: 383.955	Hydrophilic surface: 134.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03247567
PUBCHEM-ZINC05357713