MMsINC Database Search


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

MMsINC code: MMs00723402

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1ccccc1OCC(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C15H13ClO4/c1-18-11-6-8-12(9-7-11)20-15(17)10-19-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7454 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -4.36043	SlogP: 3.333	Reactive groups: 0

Topological Properties
Globularity: 0.0364944	Sterimol/B1: 2.47116	Sterimol/B2: 3.79447	Sterimol/B3: 4.22575
Sterimol/B4: 4.67357	Sterimol/L: 18.383

Surface and Volume Properties
Accessible surface: 535.412	Positive charged surface: 299.839	Negative charged surface: 235.573	Volume: 263
Hydrophobic surface: 484.694	Hydrophilic surface: 50.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.