MMsINC Database Search


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MMsINC code: MMs01485894

Type: Neutral
Formula: C₁₉H₁₈F₃NO₅

SMILES:

FC(F)(F)c1ccc(NC(=O)COC(=O)Cc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H18F3NO5/c1-26-15-8-3-12(9-16(15)27-2)10-18(25)28-11-17(24)23-14-6-4-13(5-7-14)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.378 kcal/mol

Physical Properties
Molecular Weight: 397.349 g/mol	logS: -4.98182	SlogP: 3.75847	Reactive groups: 1

Topological Properties
Globularity: 0.036272	Sterimol/B1: 2.38675	Sterimol/B2: 2.96509	Sterimol/B3: 4.39015
Sterimol/B4: 7.18225	Sterimol/L: 21.5985

Surface and Volume Properties
Accessible surface: 671.108	Positive charged surface: 409.085	Negative charged surface: 262.023	Volume: 338.75
Hydrophobic surface: 466.008	Hydrophilic surface: 205.1

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.