MMsINC Database Search


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MMsINC code: MMs03030090

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5875 kcal/mol

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

Topological Properties
Globularity: 0.0224801	Sterimol/B1: 2.41772	Sterimol/B2: 2.55235	Sterimol/B3: 3.40438
Sterimol/B4: 4.7713	Sterimol/L: 21.5646

Surface and Volume Properties
Accessible surface: 593.541	Positive charged surface: 449.612	Negative charged surface: 143.929	Volume: 297
Hydrophobic surface: 458.589	Hydrophilic surface: 134.952

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:

MMs03030089
PUBCHEM-ZINC03636681