MMsINC Database Search


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MMsINC code: MMs00986582

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃

SMILES:

Clc1cc(NC(=O)CCCOC2=CC(=O)N(c3c2cccc3)C)ccc1F

InChI:

InChI=1/C20H18ClFN2O3/c1-24-17-6-3-2-5-14(17)18(12-20(24)26)27-10-4-7-19(25)23-13-8-9-16(22)15(21)11-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4105 kcal/mol

Physical Properties
Molecular Weight: 388.826 g/mol	logS: -5.305	SlogP: 4.2319	Reactive groups: 0

Topological Properties
Globularity: 0.0108739	Sterimol/B1: 2.66739	Sterimol/B2: 3.22938	Sterimol/B3: 3.51247
Sterimol/B4: 7.20483	Sterimol/L: 20.3005

Surface and Volume Properties
Accessible surface: 652.763	Positive charged surface: 371.192	Negative charged surface: 281.571	Volume: 343.875
Hydrophobic surface: 565.642	Hydrophilic surface: 87.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.