MMsINC Database Search


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MMsINC code: MMs01428725

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄

SMILES:

Fc1ccc(-n2c(C)c(cc2C)C(=O)COC(=O)c2cccnc2O)cc1

InChI:

InChI=1/C20H17FN2O4/c1-12-10-17(13(2)23(12)15-7-5-14(21)6-8-15)18(24)11-27-20(26)16-4-3-9-22-19(16)25/h3-10H,11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.294 kcal/mol

Physical Properties
Molecular Weight: 368.364 g/mol	logS: -3.63988	SlogP: 3.37354	Reactive groups: 0

Topological Properties
Globularity: 0.0234922	Sterimol/B1: 2.2761	Sterimol/B2: 3.17682	Sterimol/B3: 3.55675
Sterimol/B4: 7.16006	Sterimol/L: 20.1507

Surface and Volume Properties
Accessible surface: 622.846	Positive charged surface: 361.309	Negative charged surface: 261.537	Volume: 337.5
Hydrophobic surface: 481.198	Hydrophilic surface: 141.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.