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MMsINC code: MMs00870596

Type: Ionized
Formula: C₂₀H₁₂FO₅-

SMILES:

Fc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C(CC(=O)[O-])=C(c1c2)C

InChI:

InChI=1/C20H13FO5/c1-10-13-6-15-16(11-2-4-12(21)5-3-11)9-25-17(15)8-18(13)26-20(24)14(10)7-19(22)23/h2-6,8-9H,7H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0652 kcal/mol

Physical Properties
Molecular Weight: 351.309 g/mol	logS: -7.41589	SlogP: 3.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0388273	Sterimol/B1: 2.53057	Sterimol/B2: 2.62048	Sterimol/B3: 3.9469
Sterimol/B4: 7.31794	Sterimol/L: 15.376

Surface and Volume Properties
Accessible surface: 551.066	Positive charged surface: 250.898	Negative charged surface: 295.553	Volume: 305
Hydrophobic surface: 400.099	Hydrophilic surface: 150.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00870595
CHEMDIV-ZINC02091194