MMsINC Database Search


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MMsINC code: MMs01514702

Type: Neutral
Formula: C₁₆H₁₈ClFN₂O₂

SMILES:

Clc1cccc(F)c1CN1C(=O)C(NC1=O)C1CCCCC1

InChI:

InChI=1/C16H18ClFN2O2/c17-12-7-4-8-13(18)11(12)9-20-15(21)14(19-16(20)22)10-5-2-1-3-6-10/h4,7-8,10,14H,1-3,5-6,9H2,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7081 kcal/mol

Physical Properties
Molecular Weight: 324.783 g/mol	logS: -5.00603	SlogP: 3.7462	Reactive groups: 0

Topological Properties
Globularity: 0.166593	Sterimol/B1: 2.68491	Sterimol/B2: 2.95661	Sterimol/B3: 5.50449
Sterimol/B4: 6.73318	Sterimol/L: 12.8005

Surface and Volume Properties
Accessible surface: 511.574	Positive charged surface: 315.586	Negative charged surface: 195.988	Volume: 288.5
Hydrophobic surface: 425.094	Hydrophilic surface: 86.48

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.