MMsINC Database Search


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MMsINC code: MMs01502053

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(F)ccc2)C)cc1

InChI:

InChI=1/C16H15ClFNO2/c1-10-8-12(17)6-7-15(10)21-11(2)16(20)19-14-5-3-4-13(18)9-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6851 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.94864	SlogP: 4.19352	Reactive groups: 0

Topological Properties
Globularity: 0.0560283	Sterimol/B1: 2.06578	Sterimol/B2: 3.03161	Sterimol/B3: 4.12361
Sterimol/B4: 6.66966	Sterimol/L: 17.2615

Surface and Volume Properties
Accessible surface: 543.535	Positive charged surface: 265.372	Negative charged surface: 278.163	Volume: 279.875
Hydrophobic surface: 487.104	Hydrophilic surface: 56.431

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.