MMsINC Database Search


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MMsINC code: MMs00836603

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2ccc(F)cc2)ccc1C

InChI:

InChI=1/C18H16ClFN2O2/c1-11-2-7-15(9-16(11)19)22-10-12(8-17(22)23)18(24)21-14-5-3-13(20)4-6-14/h2-7,9,12H,8,10H2,1H3,(H,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8947 kcal/mol

Physical Properties
Molecular Weight: 346.789 g/mol	logS: -4.45439	SlogP: 3.77912	Reactive groups: 0

Topological Properties
Globularity: 0.0766978	Sterimol/B1: 3.20503	Sterimol/B2: 3.57217	Sterimol/B3: 4.76803
Sterimol/B4: 6.80954	Sterimol/L: 16.989

Surface and Volume Properties
Accessible surface: 568.16	Positive charged surface: 292.662	Negative charged surface: 275.498	Volume: 307.625
Hydrophobic surface: 503.986	Hydrophilic surface: 64.174

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.