MMsINC Database Search


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MMsINC code: MMs02119031

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO

SMILES:

ClC(F)(F)C(O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H12ClF2NO/c17-16(18,19)15(21)13-11-8-4-5-9-12(11)20-14(13)10-6-2-1-3-7-10/h1-9,15,20-21H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5165 kcal/mol

Physical Properties
Molecular Weight: 307.727 g/mol	logS: -5.36556	SlogP: 5.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0881894	Sterimol/B1: 3.0025	Sterimol/B2: 3.81908	Sterimol/B3: 4.21467
Sterimol/B4: 6.80956	Sterimol/L: 13.833

Surface and Volume Properties
Accessible surface: 492.978	Positive charged surface: 199.76	Negative charged surface: 288.935	Volume: 264
Hydrophobic surface: 331.648	Hydrophilic surface: 161.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.