MMsINC Database Search


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MMsINC code: MMs02548537

Type: Neutral
Formula: C₁₃H₉ClF₂O

SMILES:

Clc1cc(ccc1)C(O)c1cc(F)c(F)cc1

InChI:

InChI=1/C13H9ClF2O/c14-10-3-1-2-8(6-10)13(17)9-4-5-11(15)12(16)7-9/h1-7,13,17H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1087 kcal/mol

Physical Properties
Molecular Weight: 254.663 g/mol	logS: -4.24805	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.181582	Sterimol/B1: 2.52345	Sterimol/B2: 2.72318	Sterimol/B3: 4.72769
Sterimol/B4: 5.96714	Sterimol/L: 11.9464

Surface and Volume Properties
Accessible surface: 427.647	Positive charged surface: 163.203	Negative charged surface: 264.445	Volume: 215
Hydrophobic surface: 389.536	Hydrophilic surface: 38.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.