MMsINC Database Search


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MMsINC code: MMs02135191

Type: Neutral
Formula: C₁₄H₉Cl₂F₃O

SMILES:

Clc1cc(OCc2ccc(cc2)C(F)(F)F)cc(Cl)c1

InChI:

InChI=1/C14H9Cl2F3O/c15-11-5-12(16)7-13(6-11)20-8-9-1-3-10(4-2-9)14(17,18)19/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8808 kcal/mol

Physical Properties
Molecular Weight: 321.125 g/mol	logS: -5.72829	SlogP: 6.1691	Reactive groups: 0

Topological Properties
Globularity: 0.0689887	Sterimol/B1: 2.42013	Sterimol/B2: 4.31455	Sterimol/B3: 4.81666
Sterimol/B4: 5.15952	Sterimol/L: 15.3019

Surface and Volume Properties
Accessible surface: 508.747	Positive charged surface: 154.474	Negative charged surface: 354.273	Volume: 254
Hydrophobic surface: 396.327	Hydrophilic surface: 112.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.