MMsINC Database Search


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MMsINC code: MMs03509368

Type: Neutral
Formula: C₁₃H₁₅ClFNO

SMILES:

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

InChI:

InChI=1/C13H15ClFNO/c1-2-3-9-16-13(17)8-7-10-11(14)5-4-6-12(10)15/h4-8H,2-3,9H2,1H3,(H,16,17)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7491 kcal/mol

Physical Properties
Molecular Weight: 255.72 g/mol	logS: -4.1103	SlogP: 3.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0261997	Sterimol/B1: 2.56275	Sterimol/B2: 3.37518	Sterimol/B3: 3.78717
Sterimol/B4: 4.57066	Sterimol/L: 17.1709

Surface and Volume Properties
Accessible surface: 496.937	Positive charged surface: 284.781	Negative charged surface: 212.157	Volume: 240.625
Hydrophobic surface: 422.657	Hydrophilic surface: 74.28

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.