MMsINC Database Search


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

MMsINC code: MMs02339486

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccc(cc1)C(=O)c1cccc(C)c1O

InChI:

InChI=1/C14H11ClO2/c1-9-3-2-4-12(13(9)16)14(17)10-5-7-11(15)8-6-10/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4709 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -3.9905	SlogP: 3.58502	Reactive groups: 0

Topological Properties
Globularity: 0.156773	Sterimol/B1: 2.29797	Sterimol/B2: 3.31905	Sterimol/B3: 4.07812
Sterimol/B4: 6.07449	Sterimol/L: 13.1265

Surface and Volume Properties
Accessible surface: 457.059	Positive charged surface: 216.38	Negative charged surface: 240.679	Volume: 229.375
Hydrophobic surface: 392.557	Hydrophilic surface: 64.502

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.