MMsINC Database Search


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MMsINC code: MMs00825421

Type: Neutral
Formula: C₁₆H₁₇FO₃

SMILES:

Fc1ccccc1OCCCOc1ccccc1OC

InChI:

InChI=1/C16H17FO3/c1-18-15-9-4-5-10-16(15)20-12-6-11-19-14-8-3-2-7-13(14)17/h2-5,7-10H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3952 kcal/mol

Physical Properties
Molecular Weight: 276.307 g/mol	logS: -3.82711	SlogP: 3.6822	Reactive groups: 0

Topological Properties
Globularity: 0.00827236	Sterimol/B1: 2.37718	Sterimol/B2: 2.3787	Sterimol/B3: 2.57361
Sterimol/B4: 7.23155	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 553.42	Positive charged surface: 357.795	Negative charged surface: 195.626	Volume: 267.625
Hydrophobic surface: 534.852	Hydrophilic surface: 18.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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.