MMsINC Database Search


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MMsINC code: MMs00623177

Type: Neutral
Formula: C₁₇H₁₉ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H19ClFNO/c18-15-7-4-8-16(19)14(15)9-10-17(21)20-12-11-13-5-2-1-3-6-13/h4-5,7-10H,1-3,6,11-12H2,(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4538 kcal/mol

Physical Properties
Molecular Weight: 307.796 g/mol	logS: -5.03345	SlogP: 4.499	Reactive groups: 0

Topological Properties
Globularity: 0.0345003	Sterimol/B1: 2.982	Sterimol/B2: 3.6511	Sterimol/B3: 4.12905
Sterimol/B4: 4.33153	Sterimol/L: 18.8742

Surface and Volume Properties
Accessible surface: 568.498	Positive charged surface: 339.652	Negative charged surface: 228.846	Volume: 293
Hydrophobic surface: 506.284	Hydrophilic surface: 62.214

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.