MMsINC Database Search


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MMsINC code: MMs00139580

Type: Neutral
Formula: C₁₆H₁₈FNO₂

SMILES:

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

InChI:

InChI=1/C16H18FNO2/c1-11(2)18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5867 kcal/mol

Physical Properties
Molecular Weight: 275.323 g/mol	logS: -3.1324	SlogP: 3.98777	Reactive groups: 0

Topological Properties
Globularity: 0.0966835	Sterimol/B1: 2.23079	Sterimol/B2: 2.53228	Sterimol/B3: 4.64226
Sterimol/B4: 6.63014	Sterimol/L: 15.4783

Surface and Volume Properties
Accessible surface: 491.122	Positive charged surface: 273.251	Negative charged surface: 217.871	Volume: 268.5
Hydrophobic surface: 356.171	Hydrophilic surface: 134.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00139581
ASINEX-ZINC00559555