MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03855221

Type: Ionized
Formula: C₁₄H₁₉O₄-

SMILES:

O(C)c1cc(ccc1OC)CCCCCC(=O)[O-]

InChI:

InChI=1/C14H20O4/c1-17-12-9-8-11(10-13(12)18-2)6-4-3-5-7-14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9787 kcal/mol

Physical Properties
Molecular Weight: 251.302 g/mol	logS: -3.20454	SlogP: 1.55657	Reactive groups: 0

Topological Properties
Globularity: 0.0609496	Sterimol/B1: 2.39398	Sterimol/B2: 3.36077	Sterimol/B3: 4.28667
Sterimol/B4: 7.09456	Sterimol/L: 17.4085

Surface and Volume Properties
Accessible surface: 532.102	Positive charged surface: 388.555	Negative charged surface: 143.547	Volume: 254.875
Hydrophobic surface: 419.906	Hydrophilic surface: 112.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03855220
PUBCHEM-ZINC06761896