MMsINC Database Search


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MMsINC code: MMs00376109

Type: Neutral
Formula: C₁₅H₁₈FNO₃

SMILES:

Fc1ccc(cc1NC(=O)C1CCCCC1C(O)=O)C

InChI:

InChI=1/C15H18FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6765 kcal/mol

Physical Properties
Molecular Weight: 279.311 g/mol	logS: -3.44749	SlogP: 2.96362	Reactive groups: 0

Topological Properties
Globularity: 0.110029	Sterimol/B1: 2.29286	Sterimol/B2: 3.38092	Sterimol/B3: 5.19069
Sterimol/B4: 5.82052	Sterimol/L: 14.1592

Surface and Volume Properties
Accessible surface: 501.006	Positive charged surface: 319.949	Negative charged surface: 181.057	Volume: 258.875
Hydrophobic surface: 402.427	Hydrophilic surface: 98.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00376110
ASINEX-ZINC04833505