MMsINC Database Search


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MMsINC code: MMs01329598

Type: Neutral
Formula: C₁₆H₁₂ClFO₃

SMILES:

Clc1cc(F)ccc1C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C16H12ClFO3/c1-2-15(19)10-3-6-12(7-4-10)21-16(20)13-8-5-11(18)9-14(13)17/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1115 kcal/mol

Physical Properties
Molecular Weight: 306.72 g/mol	logS: -5.04225	SlogP: 4.291	Reactive groups: 0

Topological Properties
Globularity: 0.038991	Sterimol/B1: 3.37372	Sterimol/B2: 3.51267	Sterimol/B3: 3.55341
Sterimol/B4: 4.35522	Sterimol/L: 17.8813

Surface and Volume Properties
Accessible surface: 531.752	Positive charged surface: 263.364	Negative charged surface: 268.388	Volume: 269.375
Hydrophobic surface: 456.726	Hydrophilic surface: 75.026

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

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Ions/Tautomers related molecules: no related molecules available.