MMsINC Database Search


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MMsINC code: MMs03547100

Type: Neutral
Formula: C₁₈H₁₃FO₂

SMILES:

Fc1c2c(-c3c(cccc3)C(O)C2O)cc2c1cccc2

InChI:

InChI=1/C18H13FO2/c19-16-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)17(20)18(21)15(14)16/h1-9,17-18,20-21H/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3026 kcal/mol

Physical Properties
Molecular Weight: 280.298 g/mol	logS: -5.675	SlogP: 3.9173	Reactive groups: 0

Topological Properties
Globularity: 0.0596771	Sterimol/B1: 3.51806	Sterimol/B2: 3.52303	Sterimol/B3: 3.83822
Sterimol/B4: 5.90449	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 477.454	Positive charged surface: 248.589	Negative charged surface: 209.611	Volume: 258.75
Hydrophobic surface: 388.627	Hydrophilic surface: 88.827

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.