MMsINC Database Search


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MMsINC code: MMs03469588

Type: Ionized
Formula: C₁₇H₁₂FO₄-

SMILES:

Fc1ccc(cc1)Cc1cc(ccc1)C(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,20H,8H2,(H,21,22)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0607 kcal/mol

Physical Properties
Molecular Weight: 299.277 g/mol	logS: -4.53734	SlogP: 1.79097	Reactive groups: 1

Topological Properties
Globularity: 0.0927314	Sterimol/B1: 2.56501	Sterimol/B2: 3.10115	Sterimol/B3: 5.29734
Sterimol/B4: 5.91599	Sterimol/L: 15.6017

Surface and Volume Properties
Accessible surface: 522.1	Positive charged surface: 247.07	Negative charged surface: 275.031	Volume: 268.125
Hydrophobic surface: 369.299	Hydrophilic surface: 152.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03469585
PUBCHEM-ZINC05974014