MMsINC Database Search


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

MMsINC code: MMs02361373

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

OC1CCCCC1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H16O3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h5-8,11-12,14H,1-4H2,(H,15,16)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3805 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -2.59115	SlogP: 1.0686	Reactive groups: 0

Topological Properties
Globularity: 0.10764	Sterimol/B1: 2.38064	Sterimol/B2: 2.60514	Sterimol/B3: 4.46781
Sterimol/B4: 4.62358	Sterimol/L: 13.7094

Surface and Volume Properties
Accessible surface: 424.384	Positive charged surface: 259.348	Negative charged surface: 165.036	Volume: 213.875
Hydrophobic surface: 302.069	Hydrophilic surface: 122.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02361372
NCID-ZINC01748067