MMsINC Database Search


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MMsINC code: MMs02879376

Type: Neutral
Formula: C₁₄H₉Cl₂F₃O

SMILES:

Clc1cc(ccc1Cl)C(O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H9Cl2F3O/c15-11-6-3-9(7-12(11)16)13(20)8-1-4-10(5-2-8)14(17,18)19/h1-7,13,20H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2499 kcal/mol

Physical Properties
Molecular Weight: 321.125 g/mol	logS: -5.44893	SlogP: 5.5009	Reactive groups: 0

Topological Properties
Globularity: 0.171016	Sterimol/B1: 2.49285	Sterimol/B2: 3.70953	Sterimol/B3: 5.10149
Sterimol/B4: 6.03064	Sterimol/L: 14.0884

Surface and Volume Properties
Accessible surface: 480.598	Positive charged surface: 136.714	Negative charged surface: 343.884	Volume: 250.125
Hydrophobic surface: 338.557	Hydrophilic surface: 142.041

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.