MMsINC Database Search


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MMsINC code: MMs02706887

Type: Neutral
Formula: C₁₄H₁₃ClFNO

SMILES:

Clc1cc(NCc2ccc(F)cc2)ccc1OC

InChI:

InChI=1/C14H13ClFNO/c1-18-14-7-6-12(8-13(14)15)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8234 kcal/mol

Physical Properties
Molecular Weight: 265.715 g/mol	logS: -4.02889	SlogP: 4.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0582445	Sterimol/B1: 3.05856	Sterimol/B2: 3.6181	Sterimol/B3: 3.62102
Sterimol/B4: 5.68906	Sterimol/L: 16.5494

Surface and Volume Properties
Accessible surface: 493.175	Positive charged surface: 271.122	Negative charged surface: 222.053	Volume: 245
Hydrophobic surface: 470.844	Hydrophilic surface: 22.331

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