MMsINC Database Search


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MMsINC code: MMs01965988

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃

SMILES:

Clc1cccc(NC(=O)c2oc(cc2)-c2cc(F)ccc2)c1N1CCOCC1

InChI:

InChI=1/C21H18ClFN2O3/c22-16-5-2-6-17(20(16)25-9-11-27-12-10-25)24-21(26)19-8-7-18(28-19)14-3-1-4-15(23)13-14/h1-8,13H,9-12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.108 kcal/mol

Physical Properties
Molecular Weight: 400.837 g/mol	logS: -6.74978	SlogP: 4.828	Reactive groups: 0

Topological Properties
Globularity: 0.058493	Sterimol/B1: 2.61193	Sterimol/B2: 3.43682	Sterimol/B3: 4.95059
Sterimol/B4: 7.54277	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 631.877	Positive charged surface: 356.649	Negative charged surface: 275.228	Volume: 354.75
Hydrophobic surface: 572.077	Hydrophilic surface: 59.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.