MMsINC Database Search


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MMsINC code: MMs03469602

Type: Ionized
Formula: C₁₇H₁₂FO₄-

SMILES:

Fc1cc(ccc1)Cc1cc(ccc1)C(=O)CC(=O)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6114 kcal/mol

Physical Properties
Molecular Weight: 299.277 g/mol	logS: -4.57071	SlogP: 1.30827	Reactive groups: 0

Topological Properties
Globularity: 0.0890696	Sterimol/B1: 2.21276	Sterimol/B2: 2.28911	Sterimol/B3: 4.90278
Sterimol/B4: 7.70241	Sterimol/L: 15.4981

Surface and Volume Properties
Accessible surface: 522.39	Positive charged surface: 239.018	Negative charged surface: 283.371	Volume: 271.625
Hydrophobic surface: 367.261	Hydrophilic surface: 155.129

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

search links for this molecule:

Parent related molecule:

MMs03469597
PUBCHEM-ZINC05974017