MMsINC Database Search


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

MMsINC code: MMs00056599

Type: Neutral
Formula: C₁₅H₁₁ClO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C15H11ClO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.877 kcal/mol

Physical Properties
Molecular Weight: 258.704 g/mol	logS: -4.33585	SlogP: 3.9417	Reactive groups: 1

Topological Properties
Globularity: 0.00162723	Sterimol/B1: 2.14756	Sterimol/B2: 2.18806	Sterimol/B3: 2.56264
Sterimol/B4: 5.90547	Sterimol/L: 15.9017

Surface and Volume Properties
Accessible surface: 479.659	Positive charged surface: 209.418	Negative charged surface: 270.242	Volume: 239.75
Hydrophobic surface: 408.128	Hydrophilic surface: 71.531

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.