MMsINC Database Search


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MMsINC code: MMs03507081

Type: Ionized
Formula: C₁₆H₁₄FO₄-

SMILES:

Fc1cc(ccc1-c1cc(O)c(OC)cc1)C(C(=O)[O-])C

InChI:

InChI=1/C16H15FO4/c1-9(16(19)20)10-3-5-12(13(17)7-10)11-4-6-15(21-2)14(18)8-11/h3-9,18H,1-2H3,(H,19,20)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4196 kcal/mol

Physical Properties
Molecular Weight: 289.282 g/mol	logS: -4.28776	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0477456	Sterimol/B1: 2.25667	Sterimol/B2: 2.79986	Sterimol/B3: 5.00236
Sterimol/B4: 5.04194	Sterimol/L: 16.4972

Surface and Volume Properties
Accessible surface: 514.538	Positive charged surface: 297.34	Negative charged surface: 211.899	Volume: 263.875
Hydrophobic surface: 370.124	Hydrophilic surface: 144.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03507080
PUBCHEM-ZINC06037084