MMsINC Database Search


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MMsINC code: MMs01362896

Type: Neutral
Formula: C₁₉H₁₆F₃NO₅

SMILES:

FC(F)(F)c1cc(ccc1)CC(OCC(=O)Nc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H16F3NO5/c1-27-18(26)13-5-7-15(8-6-13)23-16(24)11-28-17(25)10-12-3-2-4-14(9-12)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.917 kcal/mol

Physical Properties
Molecular Weight: 395.333 g/mol	logS: -5.26279	SlogP: 3.52787	Reactive groups: 1

Topological Properties
Globularity: 0.0242553	Sterimol/B1: 3.13387	Sterimol/B2: 3.77761	Sterimol/B3: 4.19165
Sterimol/B4: 4.22824	Sterimol/L: 22.3648

Surface and Volume Properties
Accessible surface: 658.681	Positive charged surface: 367.257	Negative charged surface: 291.424	Volume: 333.875
Hydrophobic surface: 432.049	Hydrophilic surface: 226.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.