MMsINC Database Search


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MMsINC code: MMs02096468

Type: Neutral
Formula: C₁₄H₉Cl₃F₃NO

SMILES:

Clc1cc(cnc1C(Oc1ccc(Cl)cc1Cl)C)C(F)(F)F

InChI:

InChI=1/C14H9Cl3F3NO/c1-7(22-12-3-2-9(15)5-10(12)16)13-11(17)4-8(6-21-13)14(18,19)20/h2-7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.703 kcal/mol

Physical Properties
Molecular Weight: 370.585 g/mol	logS: -5.68457	SlogP: 6.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0810866	Sterimol/B1: 2.29874	Sterimol/B2: 2.99796	Sterimol/B3: 5.4058
Sterimol/B4: 6.61274	Sterimol/L: 16.236

Surface and Volume Properties
Accessible surface: 533.398	Positive charged surface: 163.869	Negative charged surface: 369.529	Volume: 279.25
Hydrophobic surface: 403.71	Hydrophilic surface: 129.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.