MMsINC Database Search


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MMsINC code: MMs03446604

Type: Neutral
Formula: C₁₇H₁₉FO₂

SMILES:

FCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C17H19FO2/c1-2-16(12-3-7-14(19)8-4-12)17(11-18)13-5-9-15(20)10-6-13/h3-10,16-17,19-20H,2,11H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6484 kcal/mol

Physical Properties
Molecular Weight: 274.335 g/mol	logS: -3.75407	SlogP: 4.3447	Reactive groups: 1

Topological Properties
Globularity: 0.152909	Sterimol/B1: 2.40673	Sterimol/B2: 3.349	Sterimol/B3: 4.18482
Sterimol/B4: 7.24859	Sterimol/L: 15.4607

Surface and Volume Properties
Accessible surface: 501.456	Positive charged surface: 322.253	Negative charged surface: 179.203	Volume: 273.75
Hydrophobic surface: 359.895	Hydrophilic surface: 141.561

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.