MMsINC Database Search


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

MMsINC code: MMs02361371

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1373 kcal/mol

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

Topological Properties
Globularity: 0.143002	Sterimol/B1: 2.25129	Sterimol/B2: 3.12632	Sterimol/B3: 4.21003
Sterimol/B4: 4.30238	Sterimol/L: 13.7203

Surface and Volume Properties
Accessible surface: 420.955	Positive charged surface: 253.216	Negative charged surface: 167.739	Volume: 217.125
Hydrophobic surface: 294.906	Hydrophilic surface: 126.049

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:

MMs02361370
NCID-ZINC01748065