MMsINC Database Search


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MMsINC code: MMs00101258

Type: Neutral
Formula: C₁₂H₁₆FNO

SMILES:

Fc1ccc(cc1)CCNC(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1425 kcal/mol

Physical Properties
Molecular Weight: 209.264 g/mol	logS: -2.61181	SlogP: 2.28447	Reactive groups: 0

Topological Properties
Globularity: 0.0492165	Sterimol/B1: 3.05254	Sterimol/B2: 3.33156	Sterimol/B3: 3.61888
Sterimol/B4: 3.62119	Sterimol/L: 16.1792

Surface and Volume Properties
Accessible surface: 455.672	Positive charged surface: 288.684	Negative charged surface: 166.988	Volume: 213.125
Hydrophobic surface: 385.781	Hydrophilic surface: 69.891

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.