MMsINC Database Search


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MMsINC code: MMs01419366

Type: Neutral
Formula: C₁₉H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H17ClFNO3/c20-14-8-4-9-15(21)18(14)19(24)25-11-17(23)22-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3155 kcal/mol

Physical Properties
Molecular Weight: 361.8 g/mol	logS: -5.63721	SlogP: 3.92517	Reactive groups: 0

Topological Properties
Globularity: 0.0403274	Sterimol/B1: 2.51327	Sterimol/B2: 3.22259	Sterimol/B3: 3.89022
Sterimol/B4: 7.55087	Sterimol/L: 17.1999

Surface and Volume Properties
Accessible surface: 605.465	Positive charged surface: 315.82	Negative charged surface: 289.645	Volume: 321.875
Hydrophobic surface: 534.778	Hydrophilic surface: 70.687

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.