MMsINC Database Search


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MMsINC code: MMs02116115

Type: Neutral
Formula: C₁₅H₁₄F₂O

SMILES:

Fc1cc(OCCCF)ccc1-c1ccccc1

InChI:

InChI=1/C15H14F2O/c16-9-4-10-18-13-7-8-14(15(17)11-13)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1759 kcal/mol

Physical Properties
Molecular Weight: 248.272 g/mol	logS: -4.68208	SlogP: 4.2311	Reactive groups: 1

Topological Properties
Globularity: 0.0284073	Sterimol/B1: 2.67213	Sterimol/B2: 2.85552	Sterimol/B3: 3.2723
Sterimol/B4: 4.67588	Sterimol/L: 16.872

Surface and Volume Properties
Accessible surface: 484.283	Positive charged surface: 275.722	Negative charged surface: 203.487	Volume: 239.625
Hydrophobic surface: 440.69	Hydrophilic surface: 43.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.