MMsINC Database Search


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MMsINC code: MMs02065995

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₄

SMILES:

Fc1cc(F)ccc1N1C2(Oc3c(cc(cc3)C(OC)=O)C(NC1=O)C2)C

InChI:

InChI=1/C19H16F2N2O4/c1-19-9-14(12-7-10(17(24)26-2)3-6-16(12)27-19)22-18(25)23(19)15-5-4-11(20)8-13(15)21/h3-8,14H,9H2,1-2H3,(H,22,25)/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9312 kcal/mol

Physical Properties
Molecular Weight: 374.343 g/mol	logS: -4.99479	SlogP: 3.6165	Reactive groups: 0

Topological Properties
Globularity: 0.098524	Sterimol/B1: 2.43273	Sterimol/B2: 3.31579	Sterimol/B3: 6.1106
Sterimol/B4: 6.52211	Sterimol/L: 16.7629

Surface and Volume Properties
Accessible surface: 564.878	Positive charged surface: 339.605	Negative charged surface: 225.274	Volume: 317.875
Hydrophobic surface: 446.81	Hydrophilic surface: 118.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.