MMsINC Database Search


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MMsINC code: MMs00073906

Type: Neutral
Formula: C₁₅H₁₄FNO₄

SMILES:

Fc1ccc(cc1)-c1n(CC(O)=O)c(cc1)CCC(O)=O

InChI:

InChI=1/C15H14FNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6055 kcal/mol

Physical Properties
Molecular Weight: 291.278 g/mol	logS: -2.47382	SlogP: 2.66237	Reactive groups: 0

Topological Properties
Globularity: 0.0776101	Sterimol/B1: 3.35931	Sterimol/B2: 3.71224	Sterimol/B3: 4.7519
Sterimol/B4: 5.16139	Sterimol/L: 15.5441

Surface and Volume Properties
Accessible surface: 497.791	Positive charged surface: 265.615	Negative charged surface: 232.177	Volume: 258.75
Hydrophobic surface: 314.791	Hydrophilic surface: 183

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00073907
ASINEX-ZINC00094777