MMsINC Database Search


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MMsINC code: MMs00629208

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(F)(F)F)C)ccc1

InChI:

InChI=1/C16H13ClF3NO2/c1-10(23-12-6-4-5-11(17)9-12)15(22)21-14-8-3-2-7-13(14)16(18,19)20/h2-10H,1H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.199 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.54974	SlogP: 5.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0615394	Sterimol/B1: 2.19619	Sterimol/B2: 3.60938	Sterimol/B3: 5.14955
Sterimol/B4: 5.20022	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 549.04	Positive charged surface: 221.289	Negative charged surface: 327.752	Volume: 285.875
Hydrophobic surface: 405.122	Hydrophilic surface: 143.918

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.