MMsINC Database Search


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MMsINC code: MMs03522245

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1cc-2c(cc1)C(O)C(O)c1c-2c(c2c(cccc2)c1C)C

InChI:

InChI=1/C20H17FO2/c1-10-13-5-3-4-6-14(13)11(2)18-17(10)16-9-12(21)7-8-15(16)19(22)20(18)23/h3-9,19-20,22-23H,1-2H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.334 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -6.62284	SlogP: 4.53414	Reactive groups: 0

Topological Properties
Globularity: 0.0840368	Sterimol/B1: 2.1697	Sterimol/B2: 3.54365	Sterimol/B3: 3.69911
Sterimol/B4: 7.66848	Sterimol/L: 14.2741

Surface and Volume Properties
Accessible surface: 502.335	Positive charged surface: 275.25	Negative charged surface: 213.83	Volume: 290
Hydrophobic surface: 418.762	Hydrophilic surface: 83.573

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

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Ions/Tautomers related molecules: no related molecules available.