MMsINC Database Search


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

MMsINC code: MMs02544251

Type: Ionized
Formula: C₁₅H₁₂ClO₃-

SMILES:

Clc1ccc(cc1OCc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C15H13ClO3/c1-10-5-6-13(16)14(7-10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9631 kcal/mol

Physical Properties
Molecular Weight: 275.711 g/mol	logS: -4.64122	SlogP: 2.85732	Reactive groups: 0

Topological Properties
Globularity: 0.0173312	Sterimol/B1: 2.30642	Sterimol/B2: 2.7418	Sterimol/B3: 3.0553
Sterimol/B4: 7.32685	Sterimol/L: 15.4138

Surface and Volume Properties
Accessible surface: 498.211	Positive charged surface: 228.173	Negative charged surface: 270.038	Volume: 250.125
Hydrophobic surface: 404.9	Hydrophilic surface: 93.311

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:

MMs02544250
OAKWOOD-ZINC02521427