MMsINC Database Search


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MMsINC code: MMs03049001

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(ccc1OC)C1Nc2c(C1)cc(OC(F)(F)F)cc2

InChI:

InChI=1/C16H13ClF3NO2/c1-22-15-5-2-9(7-12(15)17)14-8-10-6-11(23-16(18,19)20)3-4-13(10)21-14/h2-7,14,21H,8H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4928 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.10711	SlogP: 5.47187	Reactive groups: 0

Topological Properties
Globularity: 0.0686643	Sterimol/B1: 3.10157	Sterimol/B2: 4.43916	Sterimol/B3: 4.49557
Sterimol/B4: 4.92362	Sterimol/L: 17.3389

Surface and Volume Properties
Accessible surface: 540.994	Positive charged surface: 269.358	Negative charged surface: 271.636	Volume: 281.125
Hydrophobic surface: 393.758	Hydrophilic surface: 147.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.