MMsINC Database Search


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MMsINC code: MMs03546716

Type: Neutral
Formula: C₂₀H₁₅FO₂

SMILES:

Fc1c2c(c3c(c1)c(c1c(cccc1)c3CO)CO)cccc2

InChI:

InChI=1/C20H15FO2/c21-19-9-16-17(10-22)12-5-1-2-6-13(12)18(11-23)20(16)15-8-4-3-7-14(15)19/h1-9,22-23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.346 kcal/mol

Physical Properties
Molecular Weight: 306.336 g/mol	logS: -6.85554	SlogP: 4.8027	Reactive groups: 0

Topological Properties
Globularity: 0.0329541	Sterimol/B1: 2.4986	Sterimol/B2: 2.90509	Sterimol/B3: 5.33122
Sterimol/B4: 5.40898	Sterimol/L: 14.2841

Surface and Volume Properties
Accessible surface: 506.088	Positive charged surface: 273.458	Negative charged surface: 204.635	Volume: 286.5
Hydrophobic surface: 400.32	Hydrophilic surface: 105.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.