MMsINC Database Search


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

MMsINC code: MMs02157879

Type: Ionized
Formula: C₁₅H₁₉O₃-

SMILES:

O=C(CCCCCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H20O3/c16-14(13-9-5-4-6-10-13)11-7-2-1-3-8-12-15(17)18/h4-6,9-10H,1-3,7-8,11-12H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4282 kcal/mol

Physical Properties
Molecular Weight: 247.314 g/mol	logS: -3.65912	SlogP: 2.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0136533	Sterimol/B1: 2.37816	Sterimol/B2: 2.38103	Sterimol/B3: 3.42841
Sterimol/B4: 4.57648	Sterimol/L: 19.3847

Surface and Volume Properties
Accessible surface: 528.598	Positive charged surface: 326.187	Negative charged surface: 202.41	Volume: 257.25
Hydrophobic surface: 399.658	Hydrophilic surface: 128.94

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:

MMs02157878
MAYBRIDGE-ZINC01560276