MMsINC Database Search


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MMsINC code: MMs00606902

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₂

SMILES:

Clc1ccccc1N1CC(CC1=O)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C17H14ClFN2O2/c18-14-3-1-2-4-15(14)21-10-11(9-16(21)22)17(23)20-13-7-5-12(19)6-8-13/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5464 kcal/mol

Physical Properties
Molecular Weight: 332.762 g/mol	logS: -4.29392	SlogP: 3.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0445427	Sterimol/B1: 2.54807	Sterimol/B2: 3.21931	Sterimol/B3: 4.14312
Sterimol/B4: 7.11585	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 540.38	Positive charged surface: 269.417	Negative charged surface: 270.963	Volume: 292.125
Hydrophobic surface: 474.243	Hydrophilic surface: 66.137

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.