MMsINC Database Search


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MMsINC code: MMs01035498

Type: Neutral
Formula: C₂₁H₁₇FN₂O₄

SMILES:

Fc1ccccc1-c1oc(C)c(n1)Cn1c(ccc1C(OC)=O)-c1occc1

InChI:

InChI=1/C21H17FN2O4/c1-13-16(23-20(28-13)14-6-3-4-7-15(14)22)12-24-17(19-8-5-11-27-19)9-10-18(24)21(25)26-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6165 kcal/mol

Physical Properties
Molecular Weight: 380.375 g/mol	logS: -6.24877	SlogP: 4.95192	Reactive groups: 0

Topological Properties
Globularity: 0.0876118	Sterimol/B1: 2.24129	Sterimol/B2: 3.68163	Sterimol/B3: 3.73027
Sterimol/B4: 8.98222	Sterimol/L: 15.7829

Surface and Volume Properties
Accessible surface: 580.673	Positive charged surface: 350.174	Negative charged surface: 230.499	Volume: 346.875
Hydrophobic surface: 513.346	Hydrophilic surface: 67.327

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.