MMsINC Database Search


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MMsINC code: MMs00021431

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

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

InChI:

InChI=1/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7072 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -2.62868	SlogP: 1.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0162719	Sterimol/B1: 2.37495	Sterimol/B2: 2.38217	Sterimol/B3: 3.43398
Sterimol/B4: 4.55189	Sterimol/L: 16.8169

Surface and Volume Properties
Accessible surface: 469.117	Positive charged surface: 271.744	Negative charged surface: 197.373	Volume: 223.875
Hydrophobic surface: 338.068	Hydrophilic surface: 131.049

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:

MMs00021430
ALFAAESAR-ZINC01594493