MMsINC Database Search


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MMsINC code: MMs00022047

Type: Ionized
Formula: C₁₃H₁₅O₂-

SMILES:

O=C([O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.88 kcal/mol

Physical Properties
Molecular Weight: 203.261 g/mol	logS: -4.56271	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.121738	Sterimol/B1: 2.49731	Sterimol/B2: 3.64541	Sterimol/B3: 3.64592
Sterimol/B4: 5.05631	Sterimol/L: 13.7226

Surface and Volume Properties
Accessible surface: 416.227	Positive charged surface: 253.514	Negative charged surface: 162.713	Volume: 210.625
Hydrophobic surface: 327.689	Hydrophilic surface: 88.538

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

MMs00022046
ALFAAESAR-ZINC01715188