MMsINC Database Search


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MMsINC code: MMs02688584

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1ccc(cc1)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2702 kcal/mol

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

Topological Properties
Globularity: 0.0322085	Sterimol/B1: 2.42391	Sterimol/B2: 2.85368	Sterimol/B3: 3.60967
Sterimol/B4: 5.0335	Sterimol/L: 15.027

Surface and Volume Properties
Accessible surface: 444.862	Positive charged surface: 269.516	Negative charged surface: 175.346	Volume: 212.25
Hydrophobic surface: 358.658	Hydrophilic surface: 86.204

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.