MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03546916

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1c2c3c4c(cc2)C(O)C(O)C=C4C=Cc3c2c1cccc2

InChI:

InChI=1/C20H13FO2/c21-19-13-4-2-1-3-11(13)12-6-5-10-9-16(22)20(23)15-8-7-14(19)18(12)17(10)15/h1-9,16,20,22-23H/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.463 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -6.27013	SlogP: 4.0457	Reactive groups: 0

Topological Properties
Globularity: 0.0282749	Sterimol/B1: 3.12118	Sterimol/B2: 3.39159	Sterimol/B3: 3.92986
Sterimol/B4: 6.25677	Sterimol/L: 14.3737

Surface and Volume Properties
Accessible surface: 488.951	Positive charged surface: 263.688	Negative charged surface: 203.121	Volume: 275.75
Hydrophobic surface: 392.872	Hydrophilic surface: 96.079

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.