MMsINC Database Search


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MMsINC code: MMs03539888

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1cc2c(cc1)cc-1c(C3=CC(O)C(O)c4c3c-1ccc4)c2

InChI:

InChI=1/C20H13FO2/c21-12-5-4-10-7-15-13-2-1-3-14-19(13)17(9-18(22)20(14)23)16(15)8-11(10)6-12/h1-9,18,20,22-23H/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.65 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -6.31281	SlogP: 3.71169	Reactive groups: 0

Topological Properties
Globularity: 0.0208564	Sterimol/B1: 2.50125	Sterimol/B2: 2.96793	Sterimol/B3: 3.44516
Sterimol/B4: 8.08659	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 503.666	Positive charged surface: 258.87	Negative charged surface: 222.408	Volume: 278.75
Hydrophobic surface: 405.452	Hydrophilic surface: 98.214

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.