MMsINC Database Search


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MMsINC code: MMs03806933

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCc2ccccc2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C16H11ClF3NO3/c17-11-6-7-13-12(8-11)15(16(18,19)20,24-14(22)21-13)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.976 kcal/mol

Physical Properties
Molecular Weight: 357.715 g/mol	logS: -5.56997	SlogP: 5.8318	Reactive groups: 0

Topological Properties
Globularity: 0.111954	Sterimol/B1: 2.83849	Sterimol/B2: 4.57882	Sterimol/B3: 5.53389
Sterimol/B4: 5.81476	Sterimol/L: 13.8203

Surface and Volume Properties
Accessible surface: 523.085	Positive charged surface: 199.005	Negative charged surface: 324.08	Volume: 281.5
Hydrophobic surface: 350.941	Hydrophilic surface: 172.144

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.