MMsINC Database Search


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

MMsINC code: MMs01276604

Type: Neutral
Formula: C₁₅H₁₂ClFO₃

SMILES:

Clc1cc(ccc1)C(OCCOc1ccc(F)cc1)=O

InChI:

InChI=1/C15H12ClFO3/c16-12-3-1-2-11(10-12)15(18)20-9-8-19-14-6-4-13(17)5-7-14/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1007 kcal/mol

Physical Properties
Molecular Weight: 294.709 g/mol	logS: -4.6406	SlogP: 3.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0463076	Sterimol/B1: 3.27459	Sterimol/B2: 3.48267	Sterimol/B3: 4.82822
Sterimol/B4: 5.14952	Sterimol/L: 16.3053

Surface and Volume Properties
Accessible surface: 528.342	Positive charged surface: 259.351	Negative charged surface: 268.99	Volume: 259.875
Hydrophobic surface: 487.958	Hydrophilic surface: 40.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.