MMsINC Database Search


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

MMsINC code: MMs03070049

Type: Ionized
Formula: C₁₅H₁₂ClO₃-

SMILES:

Clc1cc(OCc2ccccc2)ccc1CC(=O)[O-]

InChI:

InChI=1/C15H13ClO3/c16-14-9-13(7-6-12(14)8-15(17)18)19-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2423 kcal/mol

Physical Properties
Molecular Weight: 275.711 g/mol	logS: -4.22877	SlogP: 2.47777	Reactive groups: 0

Topological Properties
Globularity: 0.045856	Sterimol/B1: 2.99377	Sterimol/B2: 3.18437	Sterimol/B3: 3.65717
Sterimol/B4: 5.18097	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 501.903	Positive charged surface: 235.546	Negative charged surface: 266.357	Volume: 255
Hydrophobic surface: 411.07	Hydrophilic surface: 90.833

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:

MMs03070048
PUBCHEM-ZINC03750826