MMsINC Database Search


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MMsINC code: MMs00843363

Type: Neutral
Formula: C₁₆H₁₈ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)N2CCCCC2)ccc1F

InChI:

InChI=1/C16H18ClFN2O2/c17-13-9-12(4-5-14(13)18)20-10-11(8-15(20)21)16(22)19-6-2-1-3-7-19/h4-5,9,11H,1-3,6-8,10H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9694 kcal/mol

Physical Properties
Molecular Weight: 324.783 g/mol	logS: -3.11822	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0400702	Sterimol/B1: 2.88766	Sterimol/B2: 3.1426	Sterimol/B3: 3.72509
Sterimol/B4: 6.0505	Sterimol/L: 16.2875

Surface and Volume Properties
Accessible surface: 526.091	Positive charged surface: 310.289	Negative charged surface: 215.802	Volume: 287.75
Hydrophobic surface: 462.869	Hydrophilic surface: 63.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.