MMsINC Database Search


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MMsINC code: MMs01272973

Type: Neutral
Formula: C₁₇H₁₈FNOS

SMILES:

s1c2CCCCc2cc1C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C17H18FNOS/c18-14-7-5-12(6-8-14)9-10-19-17(20)16-11-13-3-1-2-4-15(13)21-16/h5-8,11H,1-4,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8089 kcal/mol

Physical Properties
Molecular Weight: 303.401 g/mol	logS: -4.55084	SlogP: 3.73841	Reactive groups: 0

Topological Properties
Globularity: 0.0371172	Sterimol/B1: 2.4712	Sterimol/B2: 3.58273	Sterimol/B3: 4.24768
Sterimol/B4: 4.81292	Sterimol/L: 18.7613

Surface and Volume Properties
Accessible surface: 555.749	Positive charged surface: 339.133	Negative charged surface: 216.616	Volume: 289.625
Hydrophobic surface: 508.561	Hydrophilic surface: 47.188

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.