MMsINC Database Search


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MMsINC code: MMs01507917

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1cc(C)c(NC(=O)CCCOc2ccccc2)cc1

InChI:

InChI=1/C17H18FNO2/c1-13-12-14(18)9-10-16(13)19-17(20)8-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7051 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -3.97083	SlogP: 3.93182	Reactive groups: 0

Topological Properties
Globularity: 0.0119747	Sterimol/B1: 2.02337	Sterimol/B2: 2.29084	Sterimol/B3: 3.04943
Sterimol/B4: 6.74968	Sterimol/L: 18.823

Surface and Volume Properties
Accessible surface: 556.946	Positive charged surface: 333.337	Negative charged surface: 223.609	Volume: 281.75
Hydrophobic surface: 518.464	Hydrophilic surface: 38.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.