MMsINC Database Search


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MMsINC code: MMs03522154

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1cc2c(cc1)c(c-1c(C(O)C(O)c3c-1cccc3)c2C)C

InChI:

InChI=1/C20H17FO2/c1-10-13-8-7-12(21)9-16(13)11(2)18-17(10)14-5-3-4-6-15(14)19(22)20(18)23/h3-9,19-20,22-23H,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.54 kcal/mol

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

Topological Properties
Globularity: 0.0828814	Sterimol/B1: 2.03023	Sterimol/B2: 3.56363	Sterimol/B3: 3.65367
Sterimol/B4: 7.52444	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 501.409	Positive charged surface: 277.412	Negative charged surface: 212.602	Volume: 291.625
Hydrophobic surface: 417.864	Hydrophilic surface: 83.545

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.