MMsINC Database Search


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MMsINC code: MMs03651738

Type: Neutral
Formula: C₂₀H₁₉FO₃

SMILES:

Fc1cccc(C2C3(C(CC=C2C=C)C(=O)C(=CC3=O)C)C)c1O

InChI:

InChI=1/C20H19FO3/c1-4-12-8-9-14-18(23)11(2)10-16(22)20(14,3)17(12)13-6-5-7-15(21)19(13)24/h4-8,10,14,17,24H,1,9H2,2-3H3/t14-,17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.329 kcal/mol

Physical Properties
Molecular Weight: 326.367 g/mol	logS: -3.94584	SlogP: 3.8516	Reactive groups: 1

Topological Properties
Globularity: 0.300148	Sterimol/B1: 4.29537	Sterimol/B2: 4.4001	Sterimol/B3: 4.46995
Sterimol/B4: 5.69163	Sterimol/L: 12.871

Surface and Volume Properties
Accessible surface: 507.297	Positive charged surface: 286.738	Negative charged surface: 220.56	Volume: 304.125
Hydrophobic surface: 394.327	Hydrophilic surface: 112.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.