MMsINC Database Search


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MMsINC code: MMs01449719

Type: Neutral
Formula: C₁₉H₁₇ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H17ClFNO3/c20-16-10-13(21)8-9-15(16)19(24)25-11-18(23)22-17-7-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2594 kcal/mol

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

Topological Properties
Globularity: 0.0539894	Sterimol/B1: 2.46277	Sterimol/B2: 3.52976	Sterimol/B3: 4.59087
Sterimol/B4: 7.33279	Sterimol/L: 17.4258

Surface and Volume Properties
Accessible surface: 599.733	Positive charged surface: 324.669	Negative charged surface: 275.064	Volume: 321
Hydrophobic surface: 532.881	Hydrophilic surface: 66.852

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.