MMsINC Database Search


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MMsINC code: MMs03026661

Type: Ionized
Formula: C₁₆H₂₅O₂-

SMILES:

O=C([O-])C(C)(C)C=1CCC(CC=1)C1CCCCC1

InChI:

InChI=1/C16H26O2/c1-16(2,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h10,12-13H,3-9,11H2,1-2H3,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4684 kcal/mol

Physical Properties
Molecular Weight: 249.374 g/mol	logS: -5.207	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0735615	Sterimol/B1: 2.28847	Sterimol/B2: 3.89637	Sterimol/B3: 3.92615
Sterimol/B4: 5.20742	Sterimol/L: 14.6422

Surface and Volume Properties
Accessible surface: 494.645	Positive charged surface: 359.838	Negative charged surface: 134.808	Volume: 272.5
Hydrophobic surface: 389.731	Hydrophilic surface: 104.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03026660
PUBCHEM-ZINC03628514