MMsINC Database Search


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MMsINC code: MMs00616268

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1ccc(cc1)C(=O)NC(CCC)C

InChI:

InChI=1/C12H16FNO/c1-3-4-9(2)14-12(15)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1115 kcal/mol

Physical Properties
Molecular Weight: 209.264 g/mol	logS: -3.1974	SlogP: 2.7441	Reactive groups: 0

Topological Properties
Globularity: 0.0946583	Sterimol/B1: 2.31595	Sterimol/B2: 2.81204	Sterimol/B3: 3.79919
Sterimol/B4: 6.54629	Sterimol/L: 13.4752

Surface and Volume Properties
Accessible surface: 443.41	Positive charged surface: 265.442	Negative charged surface: 177.968	Volume: 212.875
Hydrophobic surface: 367.164	Hydrophilic surface: 76.246

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.