MMsINC Database Search


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MMsINC code: MMs00589742

Type: Neutral
Formula: C₂₀H₁₉FO₃

SMILES:

Fc1ccc(cc1)COc1cc2OC(=O)C(CCC)=C(c2cc1)C

InChI:

InChI=1/C20H19FO3/c1-3-4-18-13(2)17-10-9-16(11-19(17)24-20(18)22)23-12-14-5-7-15(21)8-6-14/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5955 kcal/mol

Physical Properties
Molecular Weight: 326.367 g/mol	logS: -6.26205	SlogP: 5.1637	Reactive groups: 0

Topological Properties
Globularity: 0.0386558	Sterimol/B1: 3.08688	Sterimol/B2: 4.14999	Sterimol/B3: 4.16293
Sterimol/B4: 4.36337	Sterimol/L: 19.6162

Surface and Volume Properties
Accessible surface: 588.982	Positive charged surface: 331.564	Negative charged surface: 257.418	Volume: 313.25
Hydrophobic surface: 502.667	Hydrophilic surface: 86.315

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.