MMsINC Database Search


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MMsINC code: MMs03651747

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)=104.08 kcal/mol

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

Topological Properties
Globularity: 0.253882	Sterimol/B1: 3.45488	Sterimol/B2: 3.99776	Sterimol/B3: 4.37989
Sterimol/B4: 5.96873	Sterimol/L: 13.1013

Surface and Volume Properties
Accessible surface: 506.66	Positive charged surface: 262.667	Negative charged surface: 243.992	Volume: 303.875
Hydrophobic surface: 365.945	Hydrophilic surface: 140.715

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.