MMsINC Database Search


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

MMsINC code: MMs03294774

Type: Neutral
Formula: C₁₉H₁₅ClO

SMILES:

Clc1cc(ccc1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15ClO/c20-18-13-7-12-17(14-18)19(21,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.189 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -5.42599	SlogP: 4.9357	Reactive groups: 0

Topological Properties
Globularity: 0.418297	Sterimol/B1: 2.097	Sterimol/B2: 4.30378	Sterimol/B3: 4.49967
Sterimol/B4: 8.82156	Sterimol/L: 11.6694

Surface and Volume Properties
Accessible surface: 514.528	Positive charged surface: 242.134	Negative charged surface: 272.394	Volume: 284.25
Hydrophobic surface: 493.957	Hydrophilic surface: 20.571

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