MMsINC Database Search


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MMsINC code: MMs00607272

Type: Neutral
Formula: C₁₇H₁₃FO₃

SMILES:

Fc1ccc(cc1)C1=COc2c(cc(CC)c(O)c2)C1=O

InChI:

InChI=1/C17H13FO3/c1-2-10-7-13-16(8-15(10)19)21-9-14(17(13)20)11-3-5-12(18)6-4-11/h3-9,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1612 kcal/mol

Physical Properties
Molecular Weight: 284.286 g/mol	logS: -4.868	SlogP: 3.70987	Reactive groups: 1

Topological Properties
Globularity: 0.0345304	Sterimol/B1: 2.32647	Sterimol/B2: 2.49094	Sterimol/B3: 3.37491
Sterimol/B4: 5.98268	Sterimol/L: 15.8556

Surface and Volume Properties
Accessible surface: 497.046	Positive charged surface: 264.069	Negative charged surface: 232.977	Volume: 261.5
Hydrophobic surface: 407.72	Hydrophilic surface: 89.326

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

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Ions/Tautomers related molecules: no related molecules available.