MMsINC Database Search


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MMsINC code: MMs03235428

Type: Neutral
Formula: C₁₂H₁₆FNO₃

SMILES:

Fc1cc(ccc1OCCCC)CC(=O)NO

InChI:

InChI=1/C12H16FNO3/c1-2-3-6-17-11-5-4-9(7-10(11)13)8-12(15)14-16/h4-5,7,16H,2-3,6,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8343 kcal/mol

Physical Properties
Molecular Weight: 241.262 g/mol	logS: -2.89142	SlogP: 2.05247	Reactive groups: 0

Topological Properties
Globularity: 0.038024	Sterimol/B1: 2.75483	Sterimol/B2: 3.06778	Sterimol/B3: 3.42381
Sterimol/B4: 4.90266	Sterimol/L: 17.1945

Surface and Volume Properties
Accessible surface: 487.772	Positive charged surface: 320.003	Negative charged surface: 167.77	Volume: 228.5
Hydrophobic surface: 336.908	Hydrophilic surface: 150.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.