MMsINC Database Search


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

MMsINC code: MMs03307284

Type: Ionized
Formula: C₁₅H₁₉O₃-

SMILES:

O=C(C(CCCC(=O)[O-])CCC)c1ccccc1

InChI:

InChI=1/C15H20O3/c1-2-7-12(10-6-11-14(16)17)15(18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8072 kcal/mol

Physical Properties
Molecular Weight: 247.314 g/mol	logS: -3.34567	SlogP: 2.2058	Reactive groups: 0

Topological Properties
Globularity: 0.148382	Sterimol/B1: 2.20418	Sterimol/B2: 3.95959	Sterimol/B3: 4.00481
Sterimol/B4: 8.95642	Sterimol/L: 14.2322

Surface and Volume Properties
Accessible surface: 508.305	Positive charged surface: 298.711	Negative charged surface: 209.594	Volume: 259.375
Hydrophobic surface: 364.672	Hydrophilic surface: 143.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03307283
PUBCHEM-ZINC05561135