MMsINC Database Search


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MMsINC code: MMs02122387

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO

SMILES:

Clc1cc(cnc1Cc1ccc(OCC#C)cc1)C(F)(F)F

InChI:

InChI=1/C16H11ClF3NO/c1-2-7-22-13-5-3-11(4-6-13)8-15-14(17)9-12(10-21-15)16(18,19)20/h1,3-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1187 kcal/mol

Physical Properties
Molecular Weight: 325.717 g/mol	logS: -4.84246	SlogP: 4.66808	Reactive groups: 0

Topological Properties
Globularity: 0.113023	Sterimol/B1: 2.67697	Sterimol/B2: 3.3699	Sterimol/B3: 5.42617
Sterimol/B4: 6.17846	Sterimol/L: 17.2806

Surface and Volume Properties
Accessible surface: 542.178	Positive charged surface: 218.234	Negative charged surface: 323.944	Volume: 275.25
Hydrophobic surface: 391.828	Hydrophilic surface: 150.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.