MMsINC Database Search


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

MMsINC code: MMs02219688

Type: Neutral
Formula: C₁₆H₁₃ClO₂

SMILES:

ClC(Cc1cc(ccc1O)C(=O)c1ccccc1)=C

InChI:

InChI=1/C16H13ClO2/c1-11(17)9-14-10-13(7-8-15(14)18)16(19)12-5-3-2-4-6-12/h2-8,10,18H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.604 kcal/mol

Physical Properties
Molecular Weight: 272.731 g/mol	logS: -4.45783	SlogP: 4.02707	Reactive groups: 0

Topological Properties
Globularity: 0.0367251	Sterimol/B1: 2.39873	Sterimol/B2: 3.62965	Sterimol/B3: 4.44355
Sterimol/B4: 4.44389	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 486.409	Positive charged surface: 237.833	Negative charged surface: 248.576	Volume: 258.875
Hydrophobic surface: 392.639	Hydrophilic surface: 93.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.