MMsINC Database Search


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MMsINC code: MMs00081532

Type: Neutral
Formula: C₁₂H₁₄FNO

SMILES:

Fc1cc(ccc1N1CCCC1)C(=O)C

InChI:

InChI=1/C12H14FNO/c1-9(15)10-4-5-12(11(13)8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.678 kcal/mol

Physical Properties
Molecular Weight: 207.248 g/mol	logS: -2.47192	SlogP: 2.6285	Reactive groups: 0

Topological Properties
Globularity: 0.0786299	Sterimol/B1: 3.47432	Sterimol/B2: 3.53884	Sterimol/B3: 3.82668
Sterimol/B4: 4.19113	Sterimol/L: 13.3023

Surface and Volume Properties
Accessible surface: 416.612	Positive charged surface: 270.043	Negative charged surface: 146.569	Volume: 202.25
Hydrophobic surface: 357.339	Hydrophilic surface: 59.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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.