MMsINC Database Search


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MMsINC code: MMs01933268

Type: Ionized
Formula: C₁₈H₁₂FO₅-

SMILES:

Fc1ccccc1\C=C/1\Oc2c(ccc(OC(C(=O)[O-])C)c2)C\1=O

InChI:

InChI=1/C18H13FO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/p-1/b16-8-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2196 kcal/mol

Physical Properties
Molecular Weight: 327.287 g/mol	logS: -5.47735	SlogP: 1.9591	Reactive groups: 1

Topological Properties
Globularity: 0.0286926	Sterimol/B1: 2.36038	Sterimol/B2: 4.55177	Sterimol/B3: 4.69494
Sterimol/B4: 5.40132	Sterimol/L: 16.9556

Surface and Volume Properties
Accessible surface: 557.591	Positive charged surface: 274.442	Negative charged surface: 283.149	Volume: 286.875
Hydrophobic surface: 402.033	Hydrophilic surface: 155.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01933267
IBS-ZINC05241998