MMsINC Database Search


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MMsINC code: MMs01509262

Type: Neutral
Formula: C₁₅H₁₂ClF₂NO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(F)cc2F)C)cc1

InChI:

InChI=1/C15H12ClF2NO2/c1-9(21-12-5-2-10(16)3-6-12)15(20)19-14-7-4-11(17)8-13(14)18/h2-9H,1H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6151 kcal/mol

Physical Properties
Molecular Weight: 311.715 g/mol	logS: -5.08315	SlogP: 4.0242	Reactive groups: 0

Topological Properties
Globularity: 0.0448319	Sterimol/B1: 2.25867	Sterimol/B2: 2.88953	Sterimol/B3: 4.72324
Sterimol/B4: 5.08078	Sterimol/L: 17.6779

Surface and Volume Properties
Accessible surface: 521.594	Positive charged surface: 231.808	Negative charged surface: 289.786	Volume: 264.625
Hydrophobic surface: 462.894	Hydrophilic surface: 58.7

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.