MMsINC Database Search


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MMsINC code: MMs03020602

Type: Ionized
Formula: C₁₆H₂₁O₄-

SMILES:

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

InChI:

InChI=1/C16H22O4/c1-15(2,3)10-16(4,5)14(19)20-12-9-7-6-8-11(12)13(17)18/h6-9H,10H2,1-5H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3161 kcal/mol

Physical Properties
Molecular Weight: 277.34 g/mol	logS: -4.63444	SlogP: 2.4179	Reactive groups: 0

Topological Properties
Globularity: 0.159476	Sterimol/B1: 3.31367	Sterimol/B2: 3.54913	Sterimol/B3: 4.41709
Sterimol/B4: 6.54828	Sterimol/L: 13.6116

Surface and Volume Properties
Accessible surface: 489.922	Positive charged surface: 290.314	Negative charged surface: 199.608	Volume: 283.5
Hydrophobic surface: 347.838	Hydrophilic surface: 142.084

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

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:

MMs03020601
PUBCHEM-ZINC03607643