MMsINC Database Search


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

MMsINC code: MMs00080546

Type: Ionized
Formula: C₁₃H₁₁O₃-

SMILES:

o1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6514 kcal/mol

Physical Properties
Molecular Weight: 215.228 g/mol	logS: -3.70487	SlogP: 1.62907	Reactive groups: 0

Topological Properties
Globularity: 0.0367934	Sterimol/B1: 3.02713	Sterimol/B2: 3.10987	Sterimol/B3: 3.30725
Sterimol/B4: 5.57705	Sterimol/L: 13.9173

Surface and Volume Properties
Accessible surface: 441.864	Positive charged surface: 235.377	Negative charged surface: 206.487	Volume: 210
Hydrophobic surface: 342.132	Hydrophilic surface: 99.732

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:

MMs00080545
ASINEX-ZINC00132898