MMsINC Database Search


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MMsINC code: MMs02704440

Type: Neutral
Formula: C₂₁H₁₈FNO₂

SMILES:

Fc1ccc(cc1)COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H18FNO2/c22-15-11-9-14(10-12-15)13-25-21(24)20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1,3,5,7,9-12H,2,4,6,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6569 kcal/mol

Physical Properties
Molecular Weight: 335.378 g/mol	logS: -5.50684	SlogP: 4.87604	Reactive groups: 0

Topological Properties
Globularity: 0.0978965	Sterimol/B1: 2.54353	Sterimol/B2: 3.83134	Sterimol/B3: 4.07547
Sterimol/B4: 9.66334	Sterimol/L: 14.6629

Surface and Volume Properties
Accessible surface: 581.854	Positive charged surface: 330.813	Negative charged surface: 245.505	Volume: 318.75
Hydrophobic surface: 533.177	Hydrophilic surface: 48.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.