MMsINC Database Search


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MMsINC code: MMs03030084

Type: Ionized
Formula: C₁₆H₂₉O₃-

SMILES:

OC1CCCC1CCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C16H30O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14-15,17H,1-13H2,(H,18,19)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5874 kcal/mol

Physical Properties
Molecular Weight: 269.405 g/mol	logS: -4.36677	SlogP: 2.7983	Reactive groups: 0

Topological Properties
Globularity: 0.0225013	Sterimol/B1: 2.41476	Sterimol/B2: 2.54971	Sterimol/B3: 3.40519
Sterimol/B4: 4.77183	Sterimol/L: 21.5618

Surface and Volume Properties
Accessible surface: 600.382	Positive charged surface: 451.654	Negative charged surface: 148.728	Volume: 296.875
Hydrophobic surface: 464.812	Hydrophilic surface: 135.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03030083
PUBCHEM-ZINC03636676