MMsINC Database Search


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MMsINC code: MMs02260312

Type: Neutral
Formula: C₁₈H₂₁FO₂

SMILES:

Fc1cc(ccc1O)C(C(CC)c1ccc(O)cc1)CC

InChI:

InChI=1/C18H21FO2/c1-3-15(12-5-8-14(20)9-6-12)16(4-2)13-7-10-18(21)17(19)11-13/h5-11,15-16,20-21H,3-4H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8555 kcal/mol

Physical Properties
Molecular Weight: 288.362 g/mol	logS: -5.50814	SlogP: 4.9243	Reactive groups: 0

Topological Properties
Globularity: 0.270503	Sterimol/B1: 2.41587	Sterimol/B2: 3.14793	Sterimol/B3: 5.0133
Sterimol/B4: 7.69083	Sterimol/L: 11.8648

Surface and Volume Properties
Accessible surface: 513.722	Positive charged surface: 331.402	Negative charged surface: 182.32	Volume: 287.625
Hydrophobic surface: 372.003	Hydrophilic surface: 141.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.