MMsINC Database Search


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MMsINC code: MMs03424506

Type: Neutral
Formula: C₁₇H₂₃ClFNO

SMILES:

Clc1cccc(F)c1\C=C/C(=O)NCC(CCCC)CC

InChI:

InChI=1/C17H23ClFNO/c1-3-5-7-13(4-2)12-20-17(21)11-10-14-15(18)8-6-9-16(14)19/h6,8-11,13H,3-5,7,12H2,1-2H3,(H,20,21)/b11-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8992 kcal/mol

Physical Properties
Molecular Weight: 311.828 g/mol	logS: -5.85773	SlogP: 4.8249	Reactive groups: 0

Topological Properties
Globularity: 0.10011	Sterimol/B1: 2.09564	Sterimol/B2: 4.02145	Sterimol/B3: 5.01478
Sterimol/B4: 8.87104	Sterimol/L: 14.2834

Surface and Volume Properties
Accessible surface: 589.623	Positive charged surface: 358.355	Negative charged surface: 231.267	Volume: 310.25
Hydrophobic surface: 520.926	Hydrophilic surface: 68.697

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