MMsINC Database Search


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MMsINC code: MMs01368830

Type: Neutral
Formula: C₁₇H₁₈FNO₄

SMILES:

Fc1ccccc1OCCC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18FNO4/c1-21-15-8-7-12(11-16(15)22-2)19-17(20)9-10-23-14-6-4-3-5-13(14)18/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8933 kcal/mol

Physical Properties
Molecular Weight: 319.332 g/mol	logS: -3.70935	SlogP: 3.2505	Reactive groups: 0

Topological Properties
Globularity: 0.019831	Sterimol/B1: 1.969	Sterimol/B2: 3.00867	Sterimol/B3: 3.15963
Sterimol/B4: 7.49893	Sterimol/L: 18.1067

Surface and Volume Properties
Accessible surface: 589.013	Positive charged surface: 408.267	Negative charged surface: 180.746	Volume: 297.375
Hydrophobic surface: 526.2	Hydrophilic surface: 62.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.