MMsINC Database Search


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MMsINC code: MMs00766125

Type: Neutral
Formula: C₁₅H₁₈FNO₃

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C15H18FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8794 kcal/mol

Physical Properties
Molecular Weight: 279.311 g/mol	logS: -2.91761	SlogP: 2.5993	Reactive groups: 0

Topological Properties
Globularity: 0.0730183	Sterimol/B1: 2.79427	Sterimol/B2: 4.0474	Sterimol/B3: 4.15782
Sterimol/B4: 5.74547	Sterimol/L: 14.8067

Surface and Volume Properties
Accessible surface: 508.159	Positive charged surface: 322.328	Negative charged surface: 185.831	Volume: 261.25
Hydrophobic surface: 394.231	Hydrophilic surface: 113.928

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

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Ions/Tautomers related molecules

MMs00766126
CHEMBRIDGE-ZINC04197452