MMsINC Database Search


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MMsINC code: MMs03068379

Type: Neutral
Formula: C₁₇H₁₄FNO₃

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C17H14FNO3/c1-22-10-6-7-15-12(8-10)13(9-16(20)21)17(19-15)11-4-2-3-5-14(11)18/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3049 kcal/mol

Physical Properties
Molecular Weight: 299.301 g/mol	logS: -4.44619	SlogP: 3.60967	Reactive groups: 0

Topological Properties
Globularity: 0.0552064	Sterimol/B1: 3.05344	Sterimol/B2: 3.21364	Sterimol/B3: 4.37284
Sterimol/B4: 5.76713	Sterimol/L: 16.0673

Surface and Volume Properties
Accessible surface: 511.61	Positive charged surface: 316.781	Negative charged surface: 190.643	Volume: 272.375
Hydrophobic surface: 402.145	Hydrophilic surface: 109.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03068380
PUBCHEM-ZINC03746327