MMsINC Database Search


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MMsINC code: MMs00081099

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C12H14FNO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h3-6,11H,1-2,7-8H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1948 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -2.52101	SlogP: 1.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0373856	Sterimol/B1: 2.75592	Sterimol/B2: 2.85703	Sterimol/B3: 3.32411
Sterimol/B4: 5.25901	Sterimol/L: 14.7032

Surface and Volume Properties
Accessible surface: 441.982	Positive charged surface: 282.198	Negative charged surface: 159.784	Volume: 212
Hydrophobic surface: 392.881	Hydrophilic surface: 49.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.