MMsINC Database Search


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MMsINC code: MMs00534010

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1c2c(cccc2)c(cc1)C(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C21H20FNO2/c1-2-3-14-25-16-10-8-15(9-11-16)23-21(24)19-12-13-20(22)18-7-5-4-6-17(18)19/h4-13H,2-3,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7146 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -6.62231	SlogP: 5.4101	Reactive groups: 0

Topological Properties
Globularity: 0.0159532	Sterimol/B1: 2.76372	Sterimol/B2: 3.24721	Sterimol/B3: 4.14807
Sterimol/B4: 6.00631	Sterimol/L: 19.6003

Surface and Volume Properties
Accessible surface: 615.094	Positive charged surface: 361.542	Negative charged surface: 243.195	Volume: 329
Hydrophobic surface: 558.004	Hydrophilic surface: 57.09

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.