MMsINC Database Search


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MMsINC code: MMs03469585

Type: Neutral
Formula: C₁₇H₁₃FO₄

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)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.706 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.27689	SlogP: 3.12567	Reactive groups: 1

Topological Properties
Globularity: 0.0702419	Sterimol/B1: 2.42195	Sterimol/B2: 3.29095	Sterimol/B3: 4.26401
Sterimol/B4: 7.42593	Sterimol/L: 16.2447

Surface and Volume Properties
Accessible surface: 521.177	Positive charged surface: 270.338	Negative charged surface: 250.838	Volume: 273.125
Hydrophobic surface: 358.017	Hydrophilic surface: 163.16

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs03469586 PUBCHEM-ZINC05974014	MMs03469590 PUBCHEM-ZINC05974014	MMs03469587 PUBCHEM-ZINC05974014
MMs03469588 PUBCHEM-ZINC05974014	MMs03469589 PUBCHEM-ZINC05974014