MMsINC Database Search


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MMsINC code: MMs00358773

Type: Neutral
Formula: C₁₃H₁₆FNO

SMILES:

Fc1ccccc1NC(=O)C1CCCCC1

InChI:

InChI=1/C13H16FNO/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3661 kcal/mol

Physical Properties
Molecular Weight: 221.275 g/mol	logS: -3.73647	SlogP: 3.3445	Reactive groups: 0

Topological Properties
Globularity: 0.0659863	Sterimol/B1: 2.44322	Sterimol/B2: 2.49023	Sterimol/B3: 3.70798
Sterimol/B4: 5.16281	Sterimol/L: 14.1755

Surface and Volume Properties
Accessible surface: 436.18	Positive charged surface: 285.515	Negative charged surface: 150.665	Volume: 217.125
Hydrophobic surface: 407.056	Hydrophilic surface: 29.124

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.