MMsINC Database Search


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MMsINC code: MMs02627444

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1ccccc1C(=O)NC(CCC)C

InChI:

InChI=1/C12H16FNO/c1-3-6-9(2)14-12(15)10-7-4-5-8-11(10)13/h4-5,7-9H,3,6H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2012 kcal/mol

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

Topological Properties
Globularity: 0.0974376	Sterimol/B1: 2.30878	Sterimol/B2: 2.79408	Sterimol/B3: 3.84915
Sterimol/B4: 6.51327	Sterimol/L: 13.2215

Surface and Volume Properties
Accessible surface: 442.123	Positive charged surface: 272.775	Negative charged surface: 169.348	Volume: 213.125
Hydrophobic surface: 368.017	Hydrophilic surface: 74.106

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.