MMsINC Database Search


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MMsINC code: MMs03346325

Type: Neutral
Formula: C₁₈H₁₇ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H17ClFNO/c19-16-9-4-10-17(20)15(16)11-12-18(22)21-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2,(H,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.441 kcal/mol

Physical Properties
Molecular Weight: 317.791 g/mol	logS: -5.09724	SlogP: 4.24127	Reactive groups: 0

Topological Properties
Globularity: 0.0402436	Sterimol/B1: 3.10981	Sterimol/B2: 3.3332	Sterimol/B3: 4.13129
Sterimol/B4: 5.09414	Sterimol/L: 19.0296

Surface and Volume Properties
Accessible surface: 585.936	Positive charged surface: 311.422	Negative charged surface: 274.514	Volume: 301.5
Hydrophobic surface: 534.218	Hydrophilic surface: 51.718

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.