MMsINC Database Search


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MMsINC code: MMs03522256

Type: Neutral
Formula: C₂₀H₁₇FO₃

SMILES:

Fc1c2c(-c3c(C(O)C2O)c(c2c(cccc2)c3C)CO)ccc1

InChI:

InChI=1/C20H17FO3/c1-10-11-5-2-3-6-12(11)14(9-22)18-16(10)13-7-4-8-15(21)17(13)19(23)20(18)24/h2-8,19-20,22-24H,9H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.668 kcal/mol

Physical Properties
Molecular Weight: 324.351 g/mol	logS: -5.91994	SlogP: 3.98442	Reactive groups: 0

Topological Properties
Globularity: 0.0848531	Sterimol/B1: 2.04858	Sterimol/B2: 3.47166	Sterimol/B3: 3.78086
Sterimol/B4: 8.28428	Sterimol/L: 14.3104

Surface and Volume Properties
Accessible surface: 512.538	Positive charged surface: 296.565	Negative charged surface: 204.578	Volume: 296.75
Hydrophobic surface: 374.578	Hydrophilic surface: 137.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.