MMsINC Database Search


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MMsINC code: MMs00610265

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C12H16FNO/c1-9(2)6-7-14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0451 kcal/mol

Physical Properties
Molecular Weight: 209.264 g/mol	logS: -3.38541	SlogP: 2.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0324862	Sterimol/B1: 2.43319	Sterimol/B2: 3.21022	Sterimol/B3: 3.59644
Sterimol/B4: 4.95257	Sterimol/L: 14.769

Surface and Volume Properties
Accessible surface: 442.306	Positive charged surface: 268.985	Negative charged surface: 173.321	Volume: 213.25
Hydrophobic surface: 358.426	Hydrophilic surface: 83.88

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.