MMsINC Database Search


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MMsINC code: MMs03469598

Type: Tautomer
Formula: C₁₇H₁₃FO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5453 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.31026	SlogP: 2.64297	Reactive groups: 0

Topological Properties
Globularity: 0.0701336	Sterimol/B1: 2.40658	Sterimol/B2: 3.03588	Sterimol/B3: 4.36412
Sterimol/B4: 7.47141	Sterimol/L: 16.4689

Surface and Volume Properties
Accessible surface: 521.26	Positive charged surface: 270.344	Negative charged surface: 250.916	Volume: 273.5
Hydrophobic surface: 357.302	Hydrophilic surface: 163.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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