MMsINC Database Search


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MMsINC code: MMs01588311

Type: Neutral
Formula: C₂₁H₂₄FNO₃

SMILES:

Fc1ccccc1C(OCC(=O)NC(C)c1ccc(cc1)CC(C)C)=O

InChI:

InChI=1/C21H24FNO3/c1-14(2)12-16-8-10-17(11-9-16)15(3)23-20(24)13-26-21(25)18-6-4-5-7-19(18)22/h4-11,14-15H,12-13H2,1-3H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7854 kcal/mol

Physical Properties
Molecular Weight: 357.425 g/mol	logS: -6.34885	SlogP: 4.15387	Reactive groups: 0

Topological Properties
Globularity: 0.0266026	Sterimol/B1: 3.05964	Sterimol/B2: 3.23763	Sterimol/B3: 4.0743
Sterimol/B4: 5.47075	Sterimol/L: 21.8933

Surface and Volume Properties
Accessible surface: 659.933	Positive charged surface: 404.687	Negative charged surface: 255.246	Volume: 354
Hydrophobic surface: 528.241	Hydrophilic surface: 131.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.