MMsINC Database Search


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MMsINC code: MMs03267860

Type: Neutral
Formula: C₁₀H₁₂FNO

SMILES:

Fc1ccc(cc1)C(=O)NCCC

InChI:

InChI=1/C10H12FNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3859 kcal/mol

Physical Properties
Molecular Weight: 181.21 g/mol	logS: -2.35497	SlogP: 1.9655	Reactive groups: 0

Topological Properties
Globularity: 0.0177657	Sterimol/B1: 2.37538	Sterimol/B2: 2.37625	Sterimol/B3: 3.90207
Sterimol/B4: 3.94786	Sterimol/L: 13.7537

Surface and Volume Properties
Accessible surface: 391.395	Positive charged surface: 231.876	Negative charged surface: 159.519	Volume: 178.375
Hydrophobic surface: 327.316	Hydrophilic surface: 64.079

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.