MMsINC Database Search


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MMsINC code: MMs00599976

Type: Neutral
Formula: C₁₆H₁₆FNO

SMILES:

Fc1ccc(cc1)C(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C16H16FNO/c1-2-15(12-6-4-3-5-7-12)18-16(19)13-8-10-14(17)11-9-13/h3-11,15H,2H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9905 kcal/mol

Physical Properties
Molecular Weight: 257.308 g/mol	logS: -4.12287	SlogP: 3.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0877461	Sterimol/B1: 2.17427	Sterimol/B2: 2.47764	Sterimol/B3: 4.18984
Sterimol/B4: 7.36423	Sterimol/L: 14.2915

Surface and Volume Properties
Accessible surface: 493.536	Positive charged surface: 266.992	Negative charged surface: 226.544	Volume: 254.25
Hydrophobic surface: 450.538	Hydrophilic surface: 42.998

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.