MMsINC Database Search


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MMsINC code: MMs02709255

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(OC(C(=O)NCc2ccc(F)cc2)C)ccc1

InChI:

InChI=1/C16H15ClFNO2/c1-11(21-15-4-2-3-13(17)9-15)16(20)19-10-12-5-7-14(18)8-6-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5052 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.73221	SlogP: 3.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0732838	Sterimol/B1: 1.969	Sterimol/B2: 3.78303	Sterimol/B3: 4.41857
Sterimol/B4: 5.6094	Sterimol/L: 17.9179

Surface and Volume Properties
Accessible surface: 561.654	Positive charged surface: 272.742	Negative charged surface: 288.911	Volume: 279.625
Hydrophobic surface: 487.743	Hydrophilic surface: 73.911

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.