MMsINC Database Search


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MMsINC code: MMs00619429

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)C(Oc2ccccc2)C)cc1C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2/c1-10(23-12-5-3-2-4-6-12)15(22)21-11-7-8-14(17)13(9-11)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)=89.258 kcal/mol

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

Topological Properties
Globularity: 0.0343548	Sterimol/B1: 2.18179	Sterimol/B2: 2.534	Sterimol/B3: 4.16623
Sterimol/B4: 6.37921	Sterimol/L: 17.1475

Surface and Volume Properties
Accessible surface: 546.496	Positive charged surface: 229.937	Negative charged surface: 316.559	Volume: 282.25
Hydrophobic surface: 390.856	Hydrophilic surface: 155.64

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.