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MMsINC code: MMs00703123

Type: Ionized
Formula: C₂₀H₁₅F₂O₅-

SMILES:

Fc1cc(F)ccc1COc1ccc2c(OC(=O)C(CC(=O)[O-])=C2C)c1C

InChI:

InChI=1/C20H16F2O5/c1-10-14-5-6-17(26-9-12-3-4-13(21)7-16(12)22)11(2)19(14)27-20(25)15(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0791 kcal/mol

Physical Properties
Molecular Weight: 373.331 g/mol	logS: -5.81791	SlogP: 2.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0329828	Sterimol/B1: 2.18758	Sterimol/B2: 3.54027	Sterimol/B3: 3.78274
Sterimol/B4: 6.53965	Sterimol/L: 18.6713

Surface and Volume Properties
Accessible surface: 590.802	Positive charged surface: 292.393	Negative charged surface: 298.41	Volume: 324.875
Hydrophobic surface: 453.218	Hydrophilic surface: 137.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00703122
CHEMBRIDGE-ZINC02147498