MMsINC Database Search


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MMsINC code: MMs03444951

Type: Neutral
Formula: C₁₈H₂₁FO₂

SMILES:

FCCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C18H21FO2/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h3-10,17-18,20-21H,2,11-12H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5002 kcal/mol

Physical Properties
Molecular Weight: 288.362 g/mol	logS: -4.26929	SlogP: 4.7348	Reactive groups: 1

Topological Properties
Globularity: 0.264368	Sterimol/B1: 2.48768	Sterimol/B2: 2.92819	Sterimol/B3: 4.99809
Sterimol/B4: 7.84633	Sterimol/L: 11.8566

Surface and Volume Properties
Accessible surface: 514.611	Positive charged surface: 335.565	Negative charged surface: 179.046	Volume: 290.625
Hydrophobic surface: 354.629	Hydrophilic surface: 159.982

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.